ACCESSION: MSBNK-Chubu_Univ-UT001543
RECORD_TITLE: Phosphatidylcholine 16:1-18:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.97; 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$NAME: Phosphatidylcholine 16:1-18:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₂H₇₆NO₈P
CH$EXACT_MASS: 753.53085
CH$SMILES: C(COC(=O)CCC=CCCCCCCCCCCC)(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCC
CH$IUPAC: InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h18,20,23,25,28-31,40H,6-17,19,21-22,24,26-27,32-39H2,1-5H3/b20-18-,25-23-,30-28-,31-29-
CH$LINK: INCHIKEY XIVMVZLGWNNXST-DGUBAHAQSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 10.48 min (in paper: 11 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 812.54/738.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090100000-f2a6886db696aa20c4f1
PK$ANNOTATION: m/z num type mass error(ppm) formula
  233.06 1 [fa(18:3)-H-CO2]- 233.2269259309 -715 C17H29-
  253.19 1 [fa(16:1)-H]- 253.2167551751 -105 C16H29O2-
  277.09 1 [fa(18:3)-H]- 277.2167551751 -456 C18H29O2-
  484.33 1 [lyso_PC(-,18:3)-H2O]- 484.2827996281 97 C25H43NO6P-
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  233.06 10.5 46
  253.19 108.6 474
  275.43 5.3 23
  277.09 229.0 999
  279.24 125.1 546
  477.94 60.4 263
  484.33 14.0 61
//