MassBank Record: MSBNK-BS-BS002009
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
//