MassBank Record: BS001061



 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001061
RECORD_TITLE: 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2014.11.14)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C26H48NO7P CH$EXACT_MASS: 517.3168 CH$SMILES: C(C(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCC/C=C\C/C=C\C/C=C\CC CH$IUPAC: InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1 CH$LINK: INCHIKEY WVUARHUSWJUGTE-YVHLTTHBSA-N
AC$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: COLLISION_ENERGY 10 eV 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$CHROMATOGRAPHY: RETENTION_TIME 1257.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-1000090000-03ac3d04d0200073efef PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 112.9852 17 17 116.9285 11 11 128.0099 26 26 174.9566 12 12 180.9736 1 1 195.9985 3 3 242.9440 3 3 248.9598 1 1 255.1217 5 5 474.2613 1 1 502.2950 343 343 503.2975 97 97 504.3003 18 18 552.2870 13 13 556.0020 43 43 557.0075 2 2 562.3174 999 999 563.3199 317 317 564.3220 67 67 565.3231 12 12 606.3371 1 1 630.3038 37 37 631.3061 5 5 634.2469 68 68 635.2495 27 27 636.2465 6 6 645.3278 39 39 646.3327 8 8 666.0269 1 1 698.2897 14 14 702.2318 5 5 704.4531 18 18 705.4547 2 2 766.2789 2 2 1079.6313 123 123 1080.6353 72 72 1081.6333 27 27 1147.6198 25 25 1148.6217 16 16 1151.5618 14 14 1152.5662 4 4 //

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