MassBank Record: BS001053



 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine (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: BS001053
RECORD_TITLE: 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine (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$NAME: 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C23H42NO7P CH$EXACT_MASS: 475.27 CH$SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN CH$IUPAC: InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-/t22-/m1/s1 CH$LINK: INCHIKEY JGWWMNVPHKMUCV-WOBXFXBNSA-N CH$LINK: PUBCHEM CID:53480928
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 1250.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0000910001-478a1e8d518bf88b376a PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 112.9854 3 3 116.9285 11 11 128.0101 25 25 174.9572 1 1 277.2174 81 81 278.2209 16 16 283.0247 6 6 293.2102 2 2 474.2641 999 999 475.2664 275 275 476.2682 51 51 477.2668 2 2 542.2510 97 97 543.2537 26 26 556.0020 45 45 574.1884 68 68 575.1916 25 25 576.1904 10 10 604.2232 17 17 610.2380 17 17 614.1803 15 15 625.2646 13 13 672.2066 7 7 949.5325 81 81 950.5355 42 42 951.5382 15 15 971.5147 25 25 972.5109 11 11 1424.7955 8 8 //

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