ACCESSION: MSBNK-BS-BS001053
RECORD_TITLE: 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-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$NAME: 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₃H₄₂NO₇P
CH$EXACT_MASS: 475.27
CH$SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
CH$IUPAC: InChI=1S/C23H42NO7P/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/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-/t22-/m1/s1
CH$LINK: INCHIKEY JGWWMNVPHKMUCV-WOBXFXBNSA-N
CH$LINK: PUBCHEM CID:53480928

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 1250.4 sec

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

PK$SPLASH: splash10-00di-0000910001-478a1e8d518bf88b376a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  112.9854 3 3
  116.9285 11 11
  128.0101 25 25
  174.9572 1 1
  277.2174 81 81
  278.2209 16 16
  283.0247 6 6
  293.2102 2 2
  474.2641 999 999
  475.2664 275 275
  476.2682 51 51
  477.2668 2 2
  542.2510 97 97
  543.2537 26 26
  556.0020 45 45
  574.1884 68 68
  575.1916 25 25
  576.1904 10 10
  604.2232 17 17
  610.2380 17 17
  614.1803 15 15
  625.2646 13 13
  672.2066 7 7
  949.5325 81 81
  950.5355 42 42
  951.5382 15 15
  971.5147 25 25
  972.5109 11 11
  1424.7955 8 8
//