ACCESSION: MSBNK-RIKEN_IMS-LQB00474
RECORD_TITLE: PC 32:3; 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 muscle; TwoDicalId=2500; MgfFile=160824_Muscle_normal_Neg_01_sute; MgfId=611

CH$NAME: PC 32:3
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₀H₇₄NO₈P
CH$EXACT_MASS: 727.515202
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,14,16,19-20,38H,6-7,9,11-13,15,17-18,21-37H2,1-5H3/b10-8-,16-14-,20-19-
CH$LINK: INCHIKEY AGQKQQAJRFTOGL-ZWABBIBGSA-N
CH$LINK: PUBCHEM CID:24778626

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 8.382978
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 786.5283

PK$SPLASH: splash10-03fr-0090000700-ef151d36056177e621ff
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  168.046 30 27
  224.072 28 25
  225.182 40 36
  227.2 805 741
  251.195 112 103
  251.206 142 130
  253.203 45 41
  253.214 140 129
  277.218 279 257
  279.225 55 50
  281.249 45 41
  282.246 45 41
  283.252 25 23
  305.091 16 14
  305.21 21 19
  327.23 43 39
  328.237 35 32
  329.243 20 18
  458.911 15 13
  460.268 15 13
  464.305 10 9
  476.263 10 9
  478.289 20 18
  484.283 25 23
  502.289 70 64
  562.424 11 10
  578.858 10 9
  699.502 11 10
  710.261 10 9
  712.485 1085 999
  727.443 25 23
  786.449 50 46
  786.484 163 150
  786.513 76 70
  786.528 110 101
  786.554 40 36
//