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MassBank Record: BS001059

1-(9Z,12Z-Octadecadienoyl)-2-hydroxy-sn-glycero-3-phosphoethanolamine (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: BS001059
RECORD_TITLE: 1-(9Z,12Z-Octadecadienoyl)-2-hydroxy-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$NAME: 1-(9Z,12Z-Octadecadienoyl)-2-hydroxy-sn-glycero-3-phosphoethanolamine (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C23H44NO7P
CH$EXACT_MASS: 477.286
CH$SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
CH$IUPAC: InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1
CH$LINK: INCHIKEY DBHKHNGBVGWQJE-USWSLJGRSA-N
CH$LINK: PUBCHEM CID:52925130

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 1389.6 sec

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

PK$SPLASH: splash10-004i-0000910000-67e51d7bd823caa177b8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  112.9857 1 1
  116.9279 15 15
  128.0100 39 39
  174.9576 1 1
  255.1192 1 1
  279.2330 19 19
  304.9104 1 1
  464.2778 18 18
  473.3267 3 3
  476.2788 999 999
  477.2814 263 263
  478.2834 49 49
  479.2867 2 2
  544.2649 100 100
  545.2687 28 28
  547.1023 14 14
  548.1062 4 4
  556.0020 55 55
  559.3124 2 2
  560.2306 1 1
  576.2028 59 59
  577.2039 23 23
  578.2026 4 4
  606.2328 8 8
  612.2526 20 20
  616.1967 7 7
  627.2782 17 17
  628.2201 6 6
  680.2376 2 2
  953.5622 59 59
  954.5641 34 34
  955.5629 5 5
  975.5442 14 14
  976.5459 4 4
//

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