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MassBank Record: BS001056

1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-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)

ACCESSION: BS001056
RECORD_TITLE: 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-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$NAME: 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR)
CH$NAME: (2R)-2-Hydroxy-2-[(9Z,12Z)-octadecadienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C26H50NO7P
CH$EXACT_MASS: 519.3325
CH$SMILES: C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
CH$IUPAC: InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1
CH$LINK: INCHIKEY SPJFYYJXNPEZDW-FTJOPAKQSA-N
CH$LINK: PUBCHEM CID:11005824

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$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 1397.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0000091000-d346bee62e20eab20439
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  112.9853 25 25
  116.9282 21 21
  128.0101 59 59
  174.9564 21 21
  195.9967 2 2
  242.9427 6 6
  248.9646 5 5
  255.1201 9 9
  279.0090 5 5
  476.2772 3 3
  504.3101 337 337
  505.3134 101 101
  506.3156 14 14
  554.3021 11 11
  564.3322 999 999
  565.3345 327 327
  566.3380 70 70
  632.3191 41 41
  633.3217 6 6
  636.2626 68 68
  637.2654 30 30
  647.3436 54 54
  648.3485 8 8
  700.3010 4 4
  1083.6605 73 73
  1084.6682 45 45
  1151.6543 4 4
//

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