ACCESSION: MSBNK-RIKEN_IMS-LQB00550
RECORD_TITLE: PC 40:4; 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 kidney; TwoDicalId=2481; MgfFile=160827_Kidney_EPA_Neg_08; MgfId=1806

CH$NAME: PC 40:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₈H₈₈NO₈P
CH$EXACT_MASS: 837.624752
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,46H,6-8,10,12-14,16,18-20,22,24-26,28,30-45H2,1-5H3/b11-9-,17-15-,23-21-,29-27-
CH$LINK: INCHIKEY DDIJTWRVGORCFN-QXTOGSPWSA-N
CH$LINK: PUBCHEM CID:138142053

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 11.31964
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 896.6301

PK$SPLASH: splash10-0fk9-0006000090-5b6caa826f9e73b95f01
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  89.025 11 4
  100.933 18 6
  141.016 20 7
  158.973 23 8
  158.99 5 1
  159.978 8 3
  168.043 25 9
  205.194 20 7
  224.068 30 11
  240.957 5 1
  259.238 87 33
  259.257 20 7
  283.26 17 6
  285.214 9 3
  302.287 16 6
  303.23 1915 740
  303.321 5 1
  310.317 4 1
  311.293 750 289
  322.972 17 6
  328.988 4 1
  331.245 5 1
  331.266 29 11
  404.963 32 12
  410.98 7 2
  442.976 6 2
  447.267 7 2
  447.291 5 1
  486.97 40 15
  487.002 9 3
  504.329 4 1
  504.998 4 1
  510.275 9 3
  510.296 14 5
  518.359 35 13
  525.013 4 1
  528.292 15 5
  528.319 9 3
  536.365 210 81
  536.395 18 6
  563.021 4 1
  568.864 4 1
  568.964 15 5
  569.005 4 1
  605.03 4 1
  618.572 5 1
  650.979 14 5
  683.016 5 1
  689.018 5 1
  732.962 15 5
  751.505 7 2
  780.583 10 3
  780.62 26 10
  780.64 14 5
  780.659 12 4
  806.625 9 3
  808.644 13 5
  809.578 5 1
  819.971 8 3
  820.023 8 3
  821.647 6 2
  822.482 7 2
  822.556 732 282
  822.593 2587 999
  822.739 5 1
  823.577 12 4
  823.624 7 2
  836.616 9 3
  837.53 9 3
  837.549 21 8
  852.653 5 1
  894.14 2 0
  896.512 8 3
  896.597 79 30
  896.631 206 79
  896.658 70 27
  896.685 15 5
  896.713 10 3
//