ACCESSION: MSBNK-RIKEN_IMS-LQB00522
RECORD_TITLE: PC 38:2; 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=1547; MgfFile=160827_Kidney_DHA_Neg_14; MgfId=1798

CH$NAME: PC 38:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₈NO₈P
CH$EXACT_MASS: 813.624752
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,44H,6-13,15,17-19,21,23-43H2,1-5H3/b16-14-,22-20-
CH$LINK: INCHIKEY ZQLPLCXRBVPKGP-DYMXKLMASA-N
CH$LINK: PUBCHEM CID:14818952

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 11.30411
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 872.6343

PK$SPLASH: splash10-0002-0034000910-1e072f5a1bac754d2a0d
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  141.016 18 4
  168.041 26 6
  217.002 32 7
  224.067 50 12
  255.229 25 6
  278.354 20 4
  279.232 1247 306
  281.246 47 11
  281.258 22 5
  283.261 512 126
  299.009 26 6
  307.261 1391 342
  309.277 31 7
  311.294 600 147
  327.229 11 2
  335.287 22 5
  381.008 27 6
  434.311 9 2
  447.292 9 2
  462.913 11 2
  462.998 16 3
  486.291 17 4
  490.293 13 3
  490.33 18 4
  500.315 9 2
  504.293 20 4
  504.323 19 4
  508.33 74 18
  508.356 37 9
  514.32 23 5
  518.353 30 7
  532.346 21 5
  536.355 54 13
  536.375 67 16
  624.904 10 2
  640.458 9 2
  753.561 18 4
  790.56 36 8
  796.058 18 4
  796.634 22 5
  797.632 43 10
  797.682 22 5
  798.548 318 78
  798.595 4063 999
  799.632 15 3
  810.079 10 2
  812.596 11 2
  812.665 46 11
  813.529 33 8
  813.584 20 4
  872.606 144 35
  872.637 168 41
  872.665 127 31
//