ACCESSION: MSBNK-BS-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 (Created 2014.11.14)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: INCHIKEY WVUARHUSWJUGTE-YVHLTTHBSA-N
CH$LINK: PUBCHEM CID:134777355

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
//