ACCESSION: MSBNK-BGC_Munich-RP012102
RECORD_TITLE: PC(16:0/0:0); LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 121

CH$NAME: PC(16:0/0:0)
CH$NAME: Palmitoyllysolectithin
CH$NAME: (3-hexadecanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₅₀NO₇P
CH$EXACT_MASS: 495.3325
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3
CH$LINK: CAS 14863-27-5
CH$LINK: LIPIDMAPS LMGP01050113
CH$LINK: PUBCHEM CID:86554
CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 78064

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.987 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 496.3396
MS$FOCUSED_ION: PRECURSOR_M/Z 496.3398
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$SPLASH: splash10-0002-0200900000-25157691463d4b1776c3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  86.0957 2080 4
  104.1066 120538 268
  184.0729 52982 118
  185.0766 1682 3
  258.1098 820 1
  313.2738 510 1
  478.3292 42536 94
  479.3323 9922 22
  480.3363 1112 2
  495.2943 686 1
  495.3301 942 2
  496.3398 447718 999
  498.3456 24022 53
//