ACCESSION: MSBNK-RIKEN_IMS-LQB00098
RECORD_TITLE: PC 32:0; 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=6; MgfFile=160901_Lung_AA_Neg_17_never; MgfId=1093

CH$NAME: PC 32:0
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₀H₈₀NO₈P
CH$EXACT_MASS: 734.0549999999998
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3
CH$LINK: INCHIKEY KILNVBDSWZSGLL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50910226
CH$LINK: PUBCHEM CID:6138

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 9.791304
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 792.5735

PK$SPLASH: splash10-0a4i-0090000400-e6de404488297de3051f
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  78.958 622 3
  152.995 201 0
  168.043 2894 14
  177.739 53 0
  206.063 83 0
  223.371 62 0
  224.069 3176 15
  227.202 510 2
  237.222 153 0
  242.079 336 1
  254.435 1387 6
  254.975 76 0
  255.076 86 0
  255.145 263 1
  255.233 206009 999
  255.262 261 1
  255.744 83 0
  255.792 60 0
  255.885 55 0
  256.164 70 0
  256.518 91 0
  283.264 291 1
  333.277 53 0
  391.217 399 1
  391.234 244 1
  403.596 60 0
  406.259 194 0
  406.28 194 0
  409.233 141 0
  415.448 40 0
  419.278 50 0
  437.272 40 0
  452.261 65 0
  462.296 4966 24
  478.784 75 0
  478.827 63 0
  480.308 16810 81
  480.361 103 0
  481.726 30 0
  495.276 103 0
  508.333 33 0
  511.461 130 0
  511.488 129 0
  511.812 69 0
  645.499 40 0
  647.438 133 0
  647.464 236 1
  647.498 70 0
  673.461 164 0
  673.484 132 0
  673.514 60 0
  716.217 71 0
  716.239 163 0
  716.257 112 0
  716.267 163 0
  716.28 234 1
  716.296 214 1
  716.343 125 0
  716.571 50 0
  717.449 50 0
  718.344 80 0
  718.395 85 0
  718.534 82444 400
  719.538 347 1
  719.709 50 0
  719.874 91 0
  719.925 50 0
  720.297 59 0
  722.163 46 0
  727.653 46 0
  733.492 1709 8
  733.528 513 2
  733.556 81 0
  760.542 47 0
  766.206 132 0
  790.08 53 0
  792.57 10922 53
  792.646 151 0
//