ACCESSION: MSBNK-Chubu_Univ-UT001681
RECORD_TITLE: Phosphatidylcholine 18:1-22:1 / 20:1-20:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 39.16; Exp: 1
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$NAME: Phosphatidylcholine 18:1-22:1 / 20:1-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₉₆H₁₈₄N₂O₁₆P₂
CH$EXACT_MASS: 1683.31211
CH$SMILES: CCCCCCCCCCCCCCCCC/C=C\CCC(=O)OC(COC(=O)CC/C=C\CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCC/C=C\CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h2*34-37,46H,6-33,38-45H2,1-5H3/b2*36-34-,37-35-
CH$LINK: INCHIKEY RYDSHFJKHXRQQW-PVTXCHJESA-N
CH$LINK: PUBCHEM CID:134765611
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$CHROMATOGRAPHY: RETENTION_TIME 39.06 min (in paper: 39.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 900.67/826.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001r-0095000000-79533abf81be7056faba
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.24 1 [fa(18:1)-H]- 281.2480553035 -28 C18H33O2-
  309.32 1 [fa(20:1)-H]- 309.2793554319 131 C20H37O2-
  337.30 1 [fa(22:1)-H]- 337.3106555603 -31 C22H41O2-
  488.18 1 [lyso_PC(18:1,-)-H2O]- 488.3140997565 -274 C25H47NO6P-
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  281.24 234.2 999
  309.32 13.1 56
  337.30 125.7 536
  488.18 18.2 78
//