ACCESSION: MSBNK-RIKEN_IMS-LQB00487
RECORD_TITLE: PC 33:1; 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 muscle; TwoDicalId=254; MgfFile=160824_Muscle_AA_Neg_19; MgfId=868

CH$NAME: PC 33:1
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₁H₈₀NO₈P
CH$EXACT_MASS: 745.562152
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCC
CH$IUPAC: InChI=1S/C41H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,39H,6-17,19,21-38H2,1-5H3/b20-18-
CH$LINK: INCHIKEY ASFWPRURQHKRSL-ZZEZOPTASA-N
CH$LINK: PUBCHEM CID:24778685

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 9.503921
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 804.5749

PK$SPLASH: splash10-05o0-0090000600-681ff937bb9f4ae30281
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  168.04 80 21
  224.071 100 26
  241.214 295 78
  241.233 51 13
  253.205 60 15
  253.229 83 22
  254.439 72 19
  255.231 3029 807
  266.399 52 13
  267.231 3205 853
  267.259 63 16
  269.251 101 26
  281.245 390 103
  281.257 101 26
  303.243 30 7
  327.23 20 5
  329.241 50 13
  357.245 20 5
  407.632 20 5
  411.632 20 5
  462.291 50 13
  466.275 30 7
  474.297 70 18
  478.292 50 13
  480.289 111 29
  480.322 111 29
  480.34 40 10
  492.001 20 5
  492.294 60 15
  492.314 71 18
  494.314 20 5
  500.277 30 7
  506.343 30 7
  659.468 33 8
  722.516 21 5
  728.175 44 11
  728.217 55 14
  730.512 1823 485
  730.54 3753 999
  731.541 50 13
  744.533 74 19
  745.472 23 6
  804.554 194 51
  804.575 285 75
  804.605 132 35
//