MassBank Record: BS001051



 1-Hydroxy-2-(9Z,12Z-octadecadienoyl)-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: BS001051
RECORD_TITLE: 1-Hydroxy-2-(9Z,12Z-octadecadienoyl)-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$NAME: 1-Hydroxy-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine (NMR) CH$NAME: 2-Ammonioethyl (2R)-3-hydroxy-2-[(9Z,12Z)-octadecadienoyloxy]propyl phosphate 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)O[C@H](CO)COP(=O)(O)OCCN CH$IUPAC: InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 CH$LINK: INCHIKEY SVRBKLJIDJHADS-USWSLJGRSA-N CH$LINK: PUBCHEM CID:53480926
AC$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 0.014 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$CHROMATOGRAPHY: RETENTION_TIME 1353.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0000910001-46e30b916d396bd97174 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 116.9278 6 6 128.0102 15 15 279.2325 63 63 280.2356 13 13 295.2277 5 5 476.2789 999 999 477.2816 272 272 478.2835 49 49 479.2845 6 6 544.2650 83 83 545.2676 23 23 556.0020 27 27 576.2037 59 59 577.2050 23 23 578.2048 11 11 599.3943 12 12 606.2352 15 15 612.2532 14 14 616.1945 10 10 627.2775 12 12 674.2242 9 9 680.2396 9 9 953.5619 129 129 954.5646 69 69 955.5663 22 22 975.5419 34 34 976.5478 17 17 1043.5298 6 6 1430.8428 22 22 1431.8439 17 17 1452.8271 5 5 //

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