MassBank Record: MSBNK-Chubu_Univ-UT002752
ACCESSION: MSBNK-Chubu_Univ-UT002752
RECORD_TITLE: Phosphatidylcholine 14:0-22:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 44.75; 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$NAME: Phosphatidylcholine 14:0-22:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C44H88NO8P
CH$EXACT_MASS: 789.62476
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3
CH$LINK: INCHIKEY
KNQNJCODLDRFSM-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:132993535
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: brain
AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 44.67 min (in paper: 44.8 min)
AC$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 848.64
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-03di-0000000090-ee69c8237f8a7691e5bf
PK$ANNOTATION: m/z num type mass error(ppm) formula
774.88 1 [PC(14:0,22:0)-CH3]- 774.6012802205 360 C43H85NO8P-
830.60 1 [PC(14:0,22:0)+CH3COO-H2O]- 830.627494971 -32 C46H89NO9P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
283.26 10.3 2
369.22 90.0 14
481.79 27.9 4
528.20 10.1 2
591.42 13.5 2
632.12 162.0 25
633.42 9.0 1
646.52 6.2 1
650.23 6.8 1
704.62 9.0 1
757.88 25.9 4
771.31 43.1 7
772.39 15.0 2
774.16 632.7 98
774.88 31.5 5
812.15 6455.1 999
813.13 300.4 46
830.60 26.1 4
831.34 31.3 5
849.38 6.7 1
//