ACCESSION: MSBNK-Chubu_Univ-UT002264
RECORD_TITLE: Phosphatidylcholine 15:0-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 19.65; 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$NAME: Phosphatidylcholine 15:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₁H₇₈NO₈P
CH$EXACT_MASS: 743.54650
CH$SMILES: C(CCCCCCCCC(OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O)CCCCC
CH$IUPAC: InChI=1S/C41H78NO8P/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/h22,24,28,30,39H,6-21,23,25-27,29,31-38H2,1-5H3/b24-22-,30-28-
CH$LINK: INCHIKEY OKOJVIBHOSGPIV-JSCMVKKRSA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 16.08 min (in paper: 19.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 802.56/728.08
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090100000-442339defc8364d4c558
PK$ANNOTATION: m/z num type mass error(ppm) formula
  241.08 1 [fa(15:0)-H]- 241.2167551751 -566 C15H29O2-
  279.15 1 [fa(18:2)-H]- 279.2324052393 -294 C18H31O2-
  466.09 1 [lyso_PC(15:0,-)]- 466.2933643144 -435 C22H45NO7P-
  486.03 1 [lyso_PC(-,18:2)-H2O]- 486.2984496923 -551 C25H45NO6P-
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  241.08 233.1 217
  253.16 11.3 11
  260.91 16.4 15
  279.15 1071.6 999
  447.96 21.7 20
  466.09 116.7 109
  486.03 20.3 19
  503.98 19.8 18
  509.92 5.8 5
//