ACCESSION: MSBNK-Chubu_Univ-UT002313
RECORD_TITLE: Phosphatidylcholine 18:3-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.90; 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$NAME: Phosphatidylcholine 18:3-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₄H₇₈NO₈P
CH$EXACT_MASS: 779.54650
CH$SMILES: C(CCC=CCC=CCC=CCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCC
CH$IUPAC: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,30-33,42H,6-17,19,21-23,28-29,34-41H2,1-5H3/b20-18-,26-24-,27-25-,32-30-,33-31-
CH$LINK: INCHIKEY JEJPTXPTKMRSCT-VNUOCOMJSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 11.18 min (in paper: 10.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 838.56/764.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090010000-9e9291bd06c09301d643
PK$ANNOTATION: m/z num type mass error(ppm) formula
  277.14 1 [fa(18:3)-H]- 277.2167551751 -276 C18H29O2-
  279.13 1 [fa(18:2)-H]- 279.2324052393 -366 C18H31O2-
  484.30 1 [lyso_PC(18:3,-)-H2O]- 484.2827996281 36 C25H43NO6P-
  502.07 1 [lyso_PC(18:3,-)]- 502.2933643144 -444 C25H45NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  224.17 9.8 8
  253.14 7.0 5
  259.12 5.6 4
  277.14 365.4 287
  279.13 1273.1 999
  284.17 16.6 13
  327.09 7.0 5
  435.08 14.2 11
  454.27 9.5 7
  484.30 10.1 8
  485.74 9.7 8
  502.07 194.2 152
  504.00 30.2 24
//