ACCESSION: MSBNK-RIKEN_IMS-LQB00146
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 brain; TwoDicalId=556; MgfFile=160720_brain_EPA_07_Neg; MgfId=1392

CH$NAME: PC 38:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₈NO₈P
CH$EXACT_MASS: 813.624752
CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CH$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/h20-22,24,44H,6-19,23,25-43H2,1-5H3/b22-20-,24-21-
CH$LINK: INCHIKEY JLDQDLKBBDQYDE-IQDNDYAFSA-N
CH$LINK: PUBCHEM CID:138186336

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 10.98681
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 872.6387

PK$SPLASH: splash10-000t-0062000920-250ca5538c6e07c1479b
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  89.024 50 9
  113.025 20 3
  119.032 30 5
  168.038 30 5
  203.885 20 3
  224.065 60 10
  239.245 20 3
  253.216 154 28
  255.234 21 3
  280.269 21 3
  281.248 4121 752
  281.276 62 11
  283.252 20 3
  306.246 31 5
  308.319 23 4
  309.278 1934 353
  335.287 20 3
  337.317 20 3
  366.341 20 3
  435.248 30 5
  445.266 33 6
  467.666 20 3
  488.316 50 9
  506.32 140 25
  516.349 60 10
  534.347 162 29
  534.369 153 27
  618.576 20 3
  632.593 80 14
  727.543 30 5
  785.597 71 12
  790.544 41 7
  798.531 85 15
  798.601 5478 999
  798.641 567 103
  799.583 44 8
  812.587 38 6
  812.664 316 57
  812.698 81 14
  813.557 70 12
  826.648 50 9
  826.705 50 9
  872.571 61 11
  872.621 520 94
  872.663 266 48
//