Camptotheca acuminata Species Overview

Experiment: MPGR (group 1)

Sample Name HelpReplicates
Bark - Young4
Leaf - Immature (25 75%)3
Leaf - Mature (Fully Expanded)3
Root - Entire Root4

Platform: Campotheca acuminata - LC/TOF MS Positive Ion

View Data Download Data Download Raw Data

+ LC-TOF Metadata
Protocol for LC-TOF
LabPIA. Daniel Jones
AnalystMary Dawn Celiz
LC systemProminence High Performace Liquid Chromatograph
Solvent DeliveryLC-20AD
System ControllerSCL-10AVP
Column OvenCTO-20A
ColumnAscentis® Express C18 Analytical HPLC column, 5 cm x 0.21 cm, 2.7 µm
Manufacturer of columnSupelco
Catalogue number53822-U
Serial numberUSMD002915
Packing Lot numberS09038
Injection volume10 µL
Flow rate0.3 mL/min
Mobile phases
A10 mM NH4HCOO, pH 2.85
Gradient ProfileGradient program started with 1% B- 99% A, held for one minute, increased to 25% B in nine minutes, then 99% B in 14 minutes, held at 99 % B for three minutes, decreased to 1% B in one minute, held at 1% B for three minutes resulting to a total run time
Column oven temperature50?C
Sample temperature in the autosampler10?C
Inlet method nameNIH_Campt_OPT_AscExp_002
Mass SpectrometerMicromass® LCT PremierTM time-of-flight (TOF) mass spectrometer
SoftwareMassLynxTM Version 4.1
Ionization sourceElectrospray ionization (ESI)
Data acquisitionW mode, centroid
PolarityPositive and Negative
Mass Rangem/z 50-1500
Aperture 1 voltage
Function 120 V
Function 240 V
Function 360 V
Function 480 V
MS method fileMDC_OPT_pos or MDC_OPT_neg
Manipulation of data
Lock massCiprofloxacin was used as lock mass standard.

+ MarkerLynx Metadata
Protocol for MarkerLynx
Initial Retention Time (min)0.35
Final Retention Time (min)20
Low Mass50
High Mass1500
Mass Tolerance (Da)0.05
Apex Track Peak Parameters
Peak Width at 5% Height (seconds)25
Peak-to-Peak Baseline Noise150
Collection Parameters
Masses per Retention Time20
Minimum Intensity ( as a percentage of the ba5
Mass Window (Da)0.05
Retention Time Window (min)0.35
Noise Elimintation Level20
Deisotope DataYES

+ QuanLynx Metadata
Protocol for QuanLynx
Include Primary Trace in ResponseYES
Use absolute mass windowYES
Chromatogram Mass Window (Da)0.05
Response TypeExternal (absolute)
Response UsesArea
Acquisition Function Number1
Concentration of Standard (µM)0.1, 0.5, 1, 2.5, 5, 10
Retention Time Parameters
Locate Peak UsingRetention Time
Retention Time Window (min) ±0.5
Locate Peak SelectionLargest
Calibration Properties
Polynomial TypeLinear
Weighing Function1/X
Axis TransformationNone
Concentration UnitsµM
Integration Properties
Smoothing EnabledYES
Smooth Parameters
Smoothing MethodMean
Smooting Iterations1
Smoothing Width2
Apex Track EnablesNO
Apex Track Parameters
Peak-to-Peak Baseline NoiseAutomatic
Peak width at 5% heightAutomatic

Sample 1:

Sample 2:

Metabolite Search


Chemically defined metabolites in this experiment:

    [M+H]+ MDC-Cam-HPLC-E-POS-F1-365.113-12.79
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-751.215-12.77
    [3M+Na]+ MDC-Cam-HPLC-E-POS-F1-1067.338-14.1
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-349.116-14.03
    [M+Na]+ MDC-Cam-HPLC-E-POS-F1-371.108-14.08
    [2M+H]+ MDC-Cam-HPLC-E-POS-F1-697.232-14.08
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-719.204-14.02
    [2M+K]+ MDC-Cam-HPLC-E-POS-F1-735.196-14.07
Chlorogenic acid, isomer 1
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-355.101-4.14
    [M+NH4]+ MDC-Cam-HPLC-E-POS-F1-372.139-4.14
    [M+K]+ MDC-Cam-HPLC-E-POS-F1-393.068-4.16
    [2M+NH4]+ MDC-Cam-HPLC-E-POS-F1-726.241-4.16
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-731.195-4.12
Chlorogenic acid, isomer 2
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-355.111-5.88
    [M+NH4]+ MDC-Cam-HPLC-E-POS-F1-372.138-5.87
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-332.141-7
Coumaroyl quinic acid
    fragment MDC-Cam-HPLC-E-POS-F1-147.049-5.47
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-339.111-5.5
    [M+Na]+ MDC-Cam-HPLC-E-POS-F1-361.1-5.48
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-699.203-5.47
Deoxypumiloside isomer 1
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-1015.355-14.85
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-497.187-14.86
    [2M+H]+ MDC-Cam-HPLC-E-POS-F1-993.37-14.86
Deoxypumiloside isomer 2
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-1015.344-15.67
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-497.188-15.68
    [2M+H]+ MDC-Cam-HPLC-E-POS-F1-993.365-15.67
Hydroxy (or epoxy) strictosidine
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-515.199-8.9
Kaempferol hexoside, p-coumaroyl ester, isomer 1
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-1211.287-14.25
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-595.157-14.26
    [M+Na]+ MDC-Cam-HPLC-E-POS-F1-617.139-14.26
Kaempferol hexoside, p-coumaroyl ester, isomer 2
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-1211.275-14.86
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-595.152-14.92
    [M+Na]+ MDC-Cam-HPLC-E-POS-F1-617.131-14.87
Kaempferol-3-O-hexoside isomer 1
    fragment MDC-Cam-HPLC-E-POS-F1-287.061-10.7
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-449.112-10.71
Kaempferol-3-O-hexoside isomer 2
    fragment MDC-Cam-HPLC-E-POS-F1-287.061-11.36
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-449.105-11.31
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-919.203-11.29
Loganic acid
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-377.143-5.51
    [M+NH4]+ MDC-Cam-HPLC-E-POS-F1-394.168-5.49
    [2M+NH4]+ MDC-Cam-HPLC-E-POS-F1-770.316-5.54
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-775.281-5.61
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-379.135-15.22
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-779.242-15.22
Pumiloside isomer 1
    [2M+H]+ MDC-Cam-HPLC-E-POS-F1-1025.365-12.29
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-513.183-12.3
Pumiloside isomer 2
    [2M+H]+ MDC-Cam-HPLC-E-POS-F1-1025.377-13.4
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-1047.359-13.48
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-513.185-13.46
    fragment MDC-Cam-HPLC-E-POS-F1-303.057-9.92
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-465.097-9.84
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-951.193-9.85
Secologanic acid
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-375.128-6
Stricosamide isomer 2
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-499.204-16.7
Strictosamide diol
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-533.214-15.15
Strictosamide isomer 1
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-1019.407-15.36
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-499.21-15.38
    [2M+H]+ MDC-Cam-HPLC-E-POS-F1-997.425-15.37
Strictosamide isomer 2
    [2M+Na]+ MDC-Cam-HPLC-E-POS-F1-1019.405-16.7
    [2M+H]+ MDC-Cam-HPLC-E-POS-F1-997.425-16.7
Strictosidinic acid isomer 1
    [2M+H]+ MDC-Cam-HPLC-E-POS-F1-1033.427-9.5
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-517.215-9.51
Strictosidinic acid isomer 2
    [2M+H]+ MDC-Cam-HPLC-E-POS-F1-1033.419-10.33
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-517.212-10.38
    [M+Na]+ MDC-Cam-HPLC-E-POS-F1-365.111-0.46
    [M+K]+ MDC-Cam-HPLC-E-POS-F1-381.081-0.47
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-515.239-17.4
    fragment MDC-Cam-HPLC-E-POS-F1-144.085-2.31
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-161.112-2.31
Vogeloside isomer 1
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-389.144-7.86
    [M+Na]+ MDC-Cam-HPLC-E-POS-F1-411.137-7.82
    [M+K]+ MDC-Cam-HPLC-E-POS-F1-427.109-7.83
Vogeloside isomer 2
    [M+H]+ MDC-Cam-HPLC-E-POS-F1-389.143-8.18