ACCESSION: MSBNK-Chubu_Univ-UT001527
RECORD_TITLE: Phosphatidylcholine 15:0-22:5 / 17:1-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 14.82; 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$NAME: Phosphatidylcholine 15:0-22:5 / 17:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C90H160N2O16P2
CH$EXACT_MASS: 1587.12431
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC.CCCCCCCCCCCC/C=C\CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC
CH$IUPAC: InChI=1S/2C45H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,26,28,32,34,43H,6-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3;16,18,22-23,26,28,31-34,43H,6-15,17,19-21,24-25,27,29-30,35-42H2,1-5H3/b16-14-,21-20-,24-23-,28-26-,34-32-;18-16-,23-22-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
SNAJUQDXJWRAPH-JIAPPTBOSA-N
CH$LINK: PUBCHEM
CID:134767227
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$CHROMATOGRAPHY: RETENTION_TIME 14.74 min (in paper: 14.8 min)
AC$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 852.58/778.09
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0029100000-ce032b7b6e513bd9d4b8
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.13 1 [fa(20:4)-H-CO2]- 259.2425759951 -433 C19H31-
266.99 1 [fa(17:1)-H]- 267.2324052393 -906 C17H31O2-
303.15 1 [fa(20:4)-H]- 303.2324052393 -271 C20H31O2-
492.09 1 [lyso_PC(17:1,-)]- 492.3090143786 -444 C24H47NO7P-
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
259.13 17.5 68
266.99 46.1 179
303.15 257.7 999
328.12 5.2 20
467.15 18.8 73
474.66 5.9 23
492.09 28.7 111
//
