ACCESSION: MSBNK-RIKEN_IMS-LQB00468
RECORD_TITLE: PC 28:0; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 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=325; MgfFile=160901_Lung_AA_Neg_17; MgfId=631

CH$NAME: PC 28:0
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₃₆H₇₂NO₈P
CH$EXACT_MASS: 677.499552
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3
CH$LINK: INCHIKEY CITHEXJVPOWHKC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4046816
CH$LINK: PUBCHEM CID:26197

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 8.466309
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 736.5105

PK$SPLASH: splash10-03fr-0190108100-6b189de52c3e2199e2f4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  168.042 20 10
  199.168 356 181
  206.195 20 10
  224.073 61 31
  227.201 1959 999
  228.2 24 12
  252.967 20 10
  255.231 356 181
  255.247 50 25
  257.241 30 15
  279.228 33 16
  281.25 141 71
  282.255 50 25
  283.263 50 25
  284.271 20 10
  303.237 90 45
  304.237 121 61
  404.339 20 10
  406.214 20 10
  434.262 81 41
  449.262 43 21
  452.268 120 61
  480.268 20 10
  480.317 23 11
  628.564 30 15
  658.549 73 37
  662.427 133 67
  662.45 595 303
  662.478 1862 950
  677.442 20 10
  686.534 20 10
  736.458 51 26
  736.482 122 62
  736.5 132 67
  736.524 102 52
  736.558 40 20
//