ACCESSION: MSBNK-BGC_Munich-RP012103
RECORD_TITLE: PC(16:0/0:0); LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.987 min
AC$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$SPLASH: splash10-0f89-2900000000-08c24dea68d5c66e0f54
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  57.0329 348 1
  69.0693 690 3
  71.0848 4824 26
  81.0692 1564 8
  83.085 1426 7
  85.1008 2138 11
  86.0959 82722 448
  89.0606 192 1
  95.0855 1840 9
  97.1007 638 3
  98.9841 514 2
  99.116 464 2
  104.1068 149750 811
  106.1119 444 2
  109.1015 318 1
  124.9996 6252 33
  163.0157 768 4
  166.0624 1768 9
  181.0257 570 3
  184.0728 184370 999
  185.0766 10024 54
  186.0776 1278 6
  239.2392 508 2
  240.1005 286 1
  257.2474 316 1
  258.1097 2342 12
  283.262 504 2
  313.2736 13172 71
  314.2774 2518 13
  419.2562 1526 8
  420.2585 312 1
  478.3293 3898 21
  479.332 1332 7
  480.3321 230 1
  496.3382 706 3
//