ACCESSION: MSBNK-BS-BS002050
RECORD_TITLE: Glc-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$NAME: Glc-Glc-octadecatrienoyl-sn-glycerol (isomer 2) (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₃H₅₆O₁₄
CH$EXACT_MASS: 676.3670
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 1282.8 sec

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

PK$SPLASH: splash10-00fr-0000005900-7658161da9d462aa5c13
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  116.9282 19 19
  291.1958 17 17
  474.2625 9 9
  556.0020 6 6
  675.3604 778 778
  676.3618 287 287
  677.3644 68 68
  678.2209 1 1
  689.3910 15 15
  711.3367 39 39
  721.3657 999 999
  722.3683 376 376
  723.1106 2 2
  723.3712 86 86
  724.3740 31 31
  743.3470 19 19
  789.3102 2 2
  789.3528 113 113
  790.3549 40 40
  791.2959 1 1
  793.2943 132 132
  793.3673 2 2
  794.3002 66 66
  794.7946 1 1
  795.2968 4 4
  857.3360 29 29
  858.3398 1 1
  1150.6353 40 40
  1151.6302 26 26
  1151.6986 2 2
  1351.7196 24 24
//