ACCESSION: MSBNK-BGC_Munich-RP025803
RECORD_TITLE: 1-Stearoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 258

CH$NAME: 1-Stearoyl-sn-glycero-3-phosphocholine
CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₅₄NO₇P
CH$EXACT_MASS: 523.3638
CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C26H54NO7P/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/h25,28H,5-24H2,1-4H3/t25-/m1/s1
CH$LINK: CHEBI 73858
CH$LINK: LIPIDMAPS LMGP01050026
CH$LINK: PUBCHEM CID:497299
CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N
CH$LINK: CHEMSPIDER 435389

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.585 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 524.3709
MS$FOCUSED_ION: PRECURSOR_M/Z 524.3711
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0f89-1900000000-aa5018702f41ad043a8a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  69.0694 628 2
  71.0848 4696 16
  81.0696 1250 4
  83.085 1014 3
  85.1007 2420 8
  86.0958 107374 377
  95.0852 1466 5
  97.1012 994 3
  98.9837 576 2
  99.1173 524 1
  104.1067 276324 970
  106.1126 424 1
  109.0998 694 2
  124.9996 7950 27
  163.0145 786 2
  166.0623 2032 7
  181.0246 598 2
  184.0727 284486 999
  185.0761 14360 50
  186.0779 1834 6
  199.0368 360 1
  240.1 388 1
  258.1102 3812 13
  259.1101 320 1
  341.3051 16240 57
  342.3087 2568 9
  343.3086 304 1
  447.2873 2348 8
  448.29 644 2
  506.3602 11810 41
  507.3629 3270 11
  508.3677 532 1
  524.3709 2576 9
//