ACCESSION: MSBNK-BS-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 (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$NAME: 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-2-phosphocholine (NMR)
CH$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$LINK: INCHIKEY LSUXCWJOIAWGOU-FTJOPAKQSA-N
CH$LINK: PUBCHEM CID:71768169

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
//