ACCESSION: MSBNK-RIKEN_IMS-LQB00100
RECORD_TITLE: PC 33:0; 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 brain; TwoDicalId=799; MgfFile=160720_brain_normal_05_Neg; MgfId=1122

CH$NAME: PC 33:0
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₁H₈₂NO₈P
CH$EXACT_MASS: 747.577802
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C41H82NO8P/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/h39H,6-38H2,1-5H3
CH$LINK: INCHIKEY CNHYMCCAIZQMPA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:24778683

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 10.22326
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 806.5928

PK$SPLASH: splash10-053r-0091000810-b37b4d9039cdee3de4a1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  224.071 40 39
  241.21 70 69
  241.218 51 50
  241.227 81 80
  255.231 1009 999
  269.247 541 536
  279.238 23 22
  281.247 60 59
  282.261 30 29
  283.265 141 139
  305.248 276 273
  436.289 30 29
  480.297 30 29
  494.33 132 130
  508.331 23 22
  566.499 20 19
  724.506 111 110
  724.529 71 70
  724.543 81 80
  724.556 30 29
  732.549 948 939
  732.57 388 384
  732.58 204 202
  743.554 20 19
  747.526 20 19
  806.507 91 90
  806.536 71 70
  806.549 40 39
  806.577 51 50
  806.595 92 91
  806.61 81 80
//