MassBank Record: BS001055



 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-2-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: BS001055
RECORD_TITLE: 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-2-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$NAME: 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-2-phosphocholine (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C26H50NO7P CH$EXACT_MASS: 519.3325 CH$SMILES: C(C(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCC/C=C\C/C=C\CCCCC CH$IUPAC: InChI=1S/C26H50NO7P/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/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 CH$LINK: INCHIKEY LSUXCWJOIAWGOU-FTJOPAKQSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1361.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-1000090000-1fa64b0ee3298cf3c20f PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 112.9849 16 16 116.9283 8 8 128.0096 19 19 174.9563 9 9 195.9974 1 1 242.9438 4 4 248.9603 3 3 255.1210 5 5 277.2162 1 1 438.2614 2 2 476.2774 9 9 504.3097 295 295 505.3123 87 87 506.3157 16 16 513.3019 1 1 554.3001 13 13 556.0020 31 31 559.3104 5 5 564.3317 999 999 565.3342 325 325 566.3354 69 69 567.3387 10 10 608.3562 8 8 632.3183 34 34 633.3202 12 12 636.2607 60 60 637.2630 25 25 638.2678 4 4 647.3425 40 40 648.3459 14 14 700.3068 11 11 704.2478 3 3 706.4641 15 15 707.4658 1 1 715.3257 1 1 1083.6598 164 164 1084.6621 100 100 1085.6661 36 36 1086.6642 9 9 1151.6469 28 28 1152.6515 17 17 1155.5892 17 17 1156.5945 10 10 1166.6718 11 11 1167.6625 3 3 1219.6313 8 8 //