ACCESSION: MSBNK-RIKEN_IMS-LQB00519
RECORD_TITLE: PC 38:1; 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 heart; TwoDicalId=3434; MgfFile=160902_Heart_EPA_Neg_09; MgfId=1343

CH$NAME: PC 38:1
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₉₀NO₈P
CH$EXACT_MASS: 815.640402
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C46H90NO8P/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/h20,22,44H,6-19,21,23-43H2,1-5H3/b22-20-
CH$LINK: INCHIKEY PDGHHNMEFVJAAM-XDOYNYLZSA-N
CH$LINK: PUBCHEM CID:138233987

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 12.29984
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 874.653

PK$SPLASH: splash10-0zfr-0026000090-da5612b91f55ed020c45
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  78.961 5 5
  126.999 5 5
  141.018 6 6
  162.061 3 3
  168.04 12 12
  224.068 9 9
  255.233 24 24
  281.246 37 37
  281.258 15 15
  283.263 269 274
  295.256 4 4
  303.232 4 4
  308.317 5 5
  309.278 815 831
  311.295 15 15
  337.309 23 23
  377.014 6 6
  382.985 4 4
  396.968 4 4
  410.995 4 4
  420.978 4 4
  459.022 7 7
  464.979 5 5
  490.329 13 13
  502.28 3 3
  508.34 54 55
  516.343 10 10
  534.351 7 7
  541.013 4 4
  546.936 4 4
  579.056 3 3
  584.976 5 5
  601.049 3 3
  622.936 3 3
  629.008 4 4
  666.924 3 3
  705.044 4 4
  727.583 12 12
  753.57 4 4
  787.611 5 5
  798.079 4 4
  798.658 10 10
  799.625 6 6
  799.646 16 16
  799.68 14 14
  800.614 980 999
  800.656 145 147
  801.615 6 6
  812.678 5 5
  814.679 8 8
  815.59 9 9
  874.646 101 103
  874.684 25 25
  874.713 14 14
//