ACCESSION: MSBNK-Chubu_Univ-UT002392
RECORD_TITLE: Phosphatidylcholine 15:0-18:1 / 16:0-17:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 22.26; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylcholine 15:0-18:1 / 16:0-17:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₈₂H₁₆₀N₂O₁₆P₂
CH$EXACT_MASS: 1491.12431
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\CCCCCCCCCCCC.CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C41H80NO8P/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;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(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/h2*28,30,39H,6-27,29,31-38H2,1-5H3/b2*30-28-
CH$LINK: INCHIKEY BZYSAXDHGHUZBC-NTICDTFDSA-N
CH$LINK: PUBCHEM CID:134723039
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: brain

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.13 min (in paper: 22.3 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 804.57/730.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-066r-0090000000-706d954ee02d80babe43
PK$ANNOTATION: m/z num type mass error(ppm) formula
  241.20 1 [fa(15:0)-H]- 241.2167551751 -68 C15H29O2-
  255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2-
  267.00 1 [fa(17:1)-H]- 267.2324052393 -869 C17H31O2-
  281.19 1 [fa(18:1)-H]- 281.2480553035 -205 C18H33O2-
  466.24 1 [lyso_PC(15:0,-)]- 466.2933643144 -113 C22H45NO7P-
  480.02 1 [lyso_PC(16:0,-)]- 480.3090143786 -601 C23H47NO7P-
  492.14 1 [lyso_PC(-,17:1)]- 492.3090143786 -342 C24H47NO7P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  241.20 161.0 119
  255.09 843.1 622
  267.00 1354.3 999
  281.19 616.2 455
  365.17 5.7 4
  466.24 5.7 4
  473.94 6.2 5
  478.48 6.2 5
  480.02 123.6 91
  492.14 145.7 107
  494.27 34.9 26
//