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MassBank Record: MSBNK-BS-BS002009

Glc-octadecatrienoyl-sn-glycerol (isomer 2) (PUT); LC-ESI-QTOF; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BS-BS002009
RECORD_TITLE: Glc-octadecatrienoyl-sn-glycerol (isomer 2) (PUT); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Glc-octadecatrienoyl-sn-glycerol (isomer 2) (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C27H46O9
CH$EXACT_MASS: 514.3142
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 1391.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-08fr-0020090000-85e12e4c6a5b39a08814
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  112.9851 43 43
  116.9277 43 43
  117.9260 1 1
  174.9555 13 13
  252.8996 1 1
  253.0924 71 71
  277.2167 376 376
  278.2197 77 77
  279.2252 7 7
  438.2617 10 10
  513.0012 1 1
  513.3063 550 550
  514.3097 174 174
  514.3962 1 1
  515.2768 1 1
  515.3114 32 32
  549.2829 70 70
  550.2848 22 22
  551.2791 28 28
  559.2499 2 2
  559.3122 999 999
  559.3928 2 2
  559.4412 1 1
  560.3151 330 330
  561.3163 75 75
  576.2057 1 1
  576.3014 11 11
  603.3361 17 17
  626.8174 1 1
  627.2993 34 34
  631.2416 20 20
  632.2429 1 1
  1027.5918 1 1
  1027.6205 44 44
  1028.6235 27 27
  1073.3093 1 1
  1073.6193 23 23
  1074.2673 1 1
  1074.4248 1 1
  1074.6288 17 17
  1078.6436 35 35
  1079.6465 17 17
  1080.1580 1 1
  1080.5286 1 1
  1080.6479 8 8
//

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