ACCESSION: MSBNK-BS-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 (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$NAME: 1-Hydroxy-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine (NMR)
CH$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
//