ACCESSION: MSBNK-Chubu_Univ-UT003033
RECORD_TITLE: Phosphatidylcholine 18:2-20:5 / 18:3-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.03; Exp: 3
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$NAME: Phosphatidylcholine 18:2-20:5 / 18:3-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C92H156N2O16P2
CH$EXACT_MASS: 1607.09301
CH$SMILES: CCCCCCCCCC/C=C\C/C=C\CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC.CCCCCCC/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC
CH$IUPAC: InChI=1S/2C46H78NO8P/c2*1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18-19,21-23,26-29,32-35,44H,6-15,17,20,24-25,30-31,36-43H2,1-5H3;10,12,16,18,22-23,26-29,32-35,44H,6-9,11,13-15,17,19-21,24-25,30-31,36-43H2,1-5H3/b18-16-,21-19-,23-22-,28-26-,29-27-,34-32-,35-33-;12-10-,18-16-,23-22-,28-26-,29-27-,34-32-,35-33-
CH$LINK: INCHIKEY
FEZACRKYFXMAHY-MYAPYCJSSA-N
CH$LINK: PUBCHEM
CID:134729236
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$CHROMATOGRAPHY: RETENTION_TIME 10.22 min (in paper: 10 min)
AC$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 862.56/788.09
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0079030000-5d87402805de942b3862
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.19 1 [fa(20:5)-H-CO2]- 257.2269259309 -143 C19H29-
259.21 1 [fa(20:4)-H-CO2]- 259.2425759951 -125 C19H31-
279.13 1 [fa(18:2)-H]- 279.2324052393 -366 C18H31O2-
301.10 1 [fa(20:5)-H]- 301.2167551751 -387 C20H29O2-
303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2-
486.07 1 [lyso_PC(18:2,-)-H2O]- 486.2984496923 -469 C25H45NO6P-
502.10 1 [lyso_PC(18:3,-)]- 502.2933643144 -384 C25H45NO7P-
504.14 1 [lyso_PC(18:2,-)]- 504.3090143786 -334 C25H47NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
257.19 185.8 290
259.21 17.9 28
276.87 73.6 115
279.13 478.7 746
285.17 12.8 20
301.10 641.1 999
303.12 311.8 486
483.79 13.4 21
486.07 7.2 11
502.10 32.1 50
504.14 313.8 489
507.82 21.3 33
525.96 10.5 16
//
