ACCESSION: MSBNK-RIKEN_IMS-LQB00130
RECORD_TITLE: PC 35:3; 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=1048; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=1056

CH$NAME: PC 35:3
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₃H₈₀NO₈P
CH$EXACT_MASS: 769.562152
CH$SMILES: CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,19-22,41H,6-13,15,17-18,23-40H2,1-5H3/b16-14-,21-19-,22-20-
CH$LINK: INCHIKEY UJXPBTXUYBVHBS-ZFUXOTDWSA-N
CH$LINK: PUBCHEM CID:138271945

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 9.103286
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 828.5744

PK$SPLASH: splash10-0ufr-0090000810-6ef8677973f5c3f47b93
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  168.042 10 11
  224.072 15 17
  241.223 10 11
  265.213 30 35
  267.232 260 309
  277.209 16 19
  279.231 714 848
  281.247 25 29
  283.258 10 11
  305.246 23 27
  306.252 10 11
  440.47 15 17
  474.302 15 17
  492.303 50 59
  746.502 10 11
  754.534 841 999
  754.567 112 133
  767.529 45 53
  768.518 10 11
  769.496 15 17
  796.488 10 11
  796.597 16 19
  828.499 25 29
  828.581 140 166
  828.635 25 29
//