ACCESSION: MSBNK-RIKEN_IMS-LQB00479
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 small intestine; TwoDicalId=750; MgfFile=160907_Small_Intestine_normal_Neg_01_never; MgfId=1203

CH$NAME: PC 33:1
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₁H₈₀NO₈P
CH$EXACT_MASS: 745.562152
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C41H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,39H,6-19,22-38H2,1-5H3/b21-20-
CH$LINK: INCHIKEY ZEWLMKXMNQOCOQ-MRCUWXFGSA-N
CH$LINK: PUBCHEM CID:24778663

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 9.496885
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 804.5758

PK$SPLASH: splash10-001i-0090000700-491e2d9ab5967f593335
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  168.043 30 11
  224.073 30 11
  241.217 673 254
  253.216 111 41
  255.23 418 158
  267.231 918 347
  269.254 48 18
  271.22 20 7
  281.248 1325 500
  281.376 20 7
  282.237 30 11
  283.262 90 34
  284.261 60 22
  303.24 20 7
  448.285 30 11
  466.294 111 41
  474.296 30 11
  480.311 80 30
  494.295 23 8
  494.333 25 9
  506.307 20 7
  582.532 20 7
  598.544 61 23
  717.502 20 7
  722.476 20 7
  728.21 30 11
  729.796 21 7
  730.534 2645 999
  730.578 174 65
  744.518 171 64
  744.597 60 22
  804.579 245 92
//