ACCESSION: MSBNK-RIKEN_IMS-LQB00137
RECORD_TITLE: PC 38:3; 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 small intestine; TwoDicalId=310; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=1511

CH$NAME: PC 38:3
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₆NO₈P
CH$EXACT_MASS: 811.609102
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H86NO8P/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/h8,10,14,16,20,22,44H,6-7,9,11-13,15,17-19,21,23-43H2,1-5H3/b10-8-,16-14-,22-20-
CH$LINK: INCHIKEY LLUINWFQEIMZRU-JOIBFBEQSA-N
CH$LINK: PUBCHEM CID:138203340

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 10.56657
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 870.621

PK$SPLASH: splash10-052b-0038000900-04d96b7ca99c539b0874
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  153.001 20 1
  168.042 162 12
  191.957 30 2
  224.068 214 16
  242.083 50 3
  255.232 50 3
  261.257 50 3
  282.371 34 2
  283.236 104 8
  283.263 4204 329
  287.239 21 1
  289.285 22 1
  304.301 110 8
  304.415 28 2
  304.979 22 1
  305.247 11435 896
  306.25 20 1
  309.278 22 1
  311.523 20 1
  333.277 154 12
  419.257 81 6
  430.491 20 1
  456.282 23 1
  468.171 20 1
  490.328 306 23
  508.336 754 59
  512.306 103 8
  530.329 101 7
  610.578 31 2
  725.508 50 3
  732.544 20 1
  794.071 43 3
  796.504 34 2
  796.579 12756 999
  810.514 23 1
  810.57 23 1
  811.541 133 10
  852.64 20 1
  870.621 928 72
  870.655 123 9
  870.718 20 1
//