ACCESSION: MSBNK-BS-BS002011
RECORD_TITLE: 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$NAME: Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 1357.2 sec

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

PK$SPLASH: splash10-08fr-0020090000-971ffd5e769eb375535d
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  112.9852 41 41
  116.9284 48 48
  117.9281 2 2
  174.9560 13 13
  235.0827 15 15
  253.0927 94 94
  254.0962 1 1
  277.2173 478 478
  278.2200 98 98
  279.2206 2 2
  279.2315 9 9
  512.9313 1 1
  513.3074 693 693
  513.4895 1 1
  514.3108 208 208
  515.3129 45 45
  547.1033 59 59
  548.1060 20 20
  548.6401 1 1
  549.1113 1 1
  549.2837 74 74
  550.2866 26 26
  551.2804 31 31
  559.3134 999 999
  559.4603 1 1
  560.2303 2 2
  560.3164 313 313
  561.2581 3 3
  561.3176 75 75
  561.4882 1 1
  562.3180 11 11
  587.3936 10 10
  627.2973 37 37
  628.2178 1 1
  631.2415 20 20
  632.2426 9 9
  632.3193 1 1
  633.2441 1 1
  695.2868 12 12
  990.5929 52 52
  991.0905 1 1
  991.5309 1 1
  991.5928 29 29
  992.5976 12 12
  993.0728 1 1
  1027.6200 68 68
  1028.6259 37 37
  1029.6223 15 15
  1030.0219 1 1
  1061.4130 23 23
  1062.3907 3 3
  1062.4233 16 16
  1063.4185 8 8
  1063.5959 1 1
  1073.4597 1 1
  1073.6206 20 20
  1141.6152 10 10
  1141.6711 1 1
//