ACCESSION: MSBNK-BS-BS002012
RECORD_TITLE: Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT); LC-ESI-QTOF; MS2; CE:39 eV; [M-H]-
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$NAME: Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 39 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$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 1357.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 559.3087
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0090000000-741dfa34ec37e283c40f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  101.0222 9 9
  119.0353 8 8
  231.9392 19 19
  247.9351 10 10
  253.0929 63 63
  277.2168 999 999
  278.2131 12 12
  278.2202 136 136
  279.2341 17 17
  393.9716 127 127
  535.9935 18 18
  555.9965 21 21
  708.4294 7 7
//