ACCESSION: MSBNK-Chubu_Univ-UT001559
RECORD_TITLE: Phosphatidylcholine 18:0-18:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 23.52; 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$NAME: Phosphatidylcholine 18:0-18:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C44H82NO8P
CH$EXACT_MASS: 783.57781
CH$SMILES: C(CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCC
CH$IUPAC: InChI=1S/C44H82NO8P/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/h19,21,25,27,31,33,42H,6-18,20,22-24,26,28-30,32,34-41H2,1-5H3/b21-19-,27-25-,33-31-
CH$LINK: INCHIKEY
FAUTUPCMPPIYHO-UEZFOCAYSA-N
SP$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 23.62 min (in paper: 23.5 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$FOCUSED_ION: PRECURSOR_M/Z 842.59/768.17
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-057i-0091010000-887abaed9facb19fe831
PK$ANNOTATION: m/z num type mass error(ppm) formula
233.37 1 [fa(18:3)-H-CO2]- 233.2269259309 613 C17H29-
277.11 1 [fa(18:3)-H]- 277.2167551751 -384 C18H29O2-
283.15 1 [fa(18:0)-H]- 283.2637053677 -400 C18H35O2-
484.30 1 [lyso_PC(-,18:3)-H2O]- 484.2827996281 36 C25H43NO6P-
490.17 1 [lyso_PC(18:0,-)-H2O]- 490.3297498207 -325 C25H49NO6P-
502.02 1 [lyso_PC(-,18:3)]- 502.2933643144 -543 C25H45NO7P-
508.22 1 [lyso_PC(18:0,-)]- 508.340314507 -236 C25H51NO7P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
233.37 10.1 5
255.00 118.3 62
258.95 18.0 9
261.17 9.0 5
265.28 6.2 3
277.11 1912.5 999
279.12 64.9 34
281.21 26.4 14
283.15 1057.6 552
302.89 8.5 4
305.11 431.4 225
433.91 3.9 2
462.31 13.5 7
480.08 96.8 51
484.30 9.0 5
490.17 48.8 25
502.02 51.5 27
503.77 7.9 4
508.22 569.9 298
//
