ACCESSION: MSBNK-BS-BS002053
RECORD_TITLE: Glc-Glc-octadecatrienoyl-sn-glycerol (isomer 1) (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$NAME: Glc-Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT)
CH$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 1245 sec

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

PK$SPLASH: splash10-00fr-0000005900-5ea1e6f05a4233c0b9a3
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  116.9283 34 34
  117.9269 1 1
  309.2070 25 25
  556.0020 17 17
  557.0048 1 1
  609.1033 27 27
  610.1088 4 4
  675.3599 774 774
  675.4023 84 84
  676.1463 1 1
  676.3630 270 270
  676.4084 11 11
  677.3668 67 67
  711.3351 50 50
  712.0495 1 1
  713.3363 18 18
  721.3657 999 999
  722.3685 390 390
  723.3723 110 110
  743.3429 19 19
  743.3847 2 2
  765.3828 20 20
  789.3510 109 109
  790.3568 37 37
  791.2991 1 1
  791.3547 1 1
  793.2951 115 115
  794.2982 52 52
  795.2974 28 28
  796.3009 1 1
  857.3185 5 5
  857.3407 26 26
  858.3387 1 1
  927.5298 42 42
  1351.7124 18 18
  1397.7343 18 18
  1398.6757 2 2
  1398.7419 18 18
//