MassBank Record: BS001059



 1-(9Z,12Z-Octadecadienoyl)-2-hydroxy-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: BS001059
RECORD_TITLE: 1-(9Z,12Z-Octadecadienoyl)-2-hydroxy-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$NAME: 1-(9Z,12Z-Octadecadienoyl)-2-hydroxy-sn-glycero-3-phosphoethanolamine (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C23H44NO7P CH$EXACT_MASS: 477.286 CH$SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O CH$IUPAC: InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 CH$LINK: INCHIKEY DBHKHNGBVGWQJE-USWSLJGRSA-N CH$LINK: PUBCHEM CID:52925130
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 1389.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0000910000-67e51d7bd823caa177b8 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 112.9857 1 1 116.9279 15 15 128.0100 39 39 174.9576 1 1 255.1192 1 1 279.2330 19 19 304.9104 1 1 464.2778 18 18 473.3267 3 3 476.2788 999 999 477.2814 263 263 478.2834 49 49 479.2867 2 2 544.2649 100 100 545.2687 28 28 547.1023 14 14 548.1062 4 4 556.0020 55 55 559.3124 2 2 560.2306 1 1 576.2028 59 59 577.2039 23 23 578.2026 4 4 606.2328 8 8 612.2526 20 20 616.1967 7 7 627.2782 17 17 628.2201 6 6 680.2376 2 2 953.5622 59 59 954.5641 34 34 955.5629 5 5 975.5442 14 14 976.5459 4 4 //

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