ACCESSION: MSBNK-RIKEN_IMS-LQB00512
RECORD_TITLE: PC 35:1; LC-ESI-QTOF; MS2
DATE: 2016.10.03
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse lung; TwoDicalId=1070; MgfFile=160901_Lung_AA_Neg_20; MgfId=1196

CH$NAME: PC 35:1
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₃H₈₄NO₈P
CH$EXACT_MASS: 774.1199999999999
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C43H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-
CH$LINK: INCHIKEY SXNXGNVZTLZDHE-XDOYNYLZSA-N
CH$LINK: PUBCHEM CID:14818920

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.41512
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 832.6037

PK$SPLASH: splash10-0a4i-0050000900-56eaf43cee4586452e77
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  255.227 151 89
  255.238 61 36
  255.244 50 29
  267.236 90 53
  269.248 307 182
  280.362 34 20
  281.248 897 533
  283.268 80 47
  295.26 245 145
  295.274 71 42
  303.232 40 23
  309.284 50 29
  331.265 121 71
  458.251 20 11
  462.294 20 11
  480.303 30 17
  494.32 80 47
  508.329 23 13
  750.505 63 37
  750.538 173 102
  750.585 80 47
  758.492 81 48
  758.527 175 104
  758.537 513 304
  758.558 1682 999
  758.585 370 219
  758.593 235 139
  758.612 112 66
  772.547 50 29
  772.638 25 14
  832.51 63 37
  832.557 20 11
  832.565 71 42
  832.576 50 29
  832.586 50 29
  832.627 122 72
//