MassBank Record: MSBNK-Chubu_Univ-UT002024
ACCESSION: MSBNK-Chubu_Univ-UT002024
RECORD_TITLE: Phosphatidylcholine 14:0-22:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 44.75; 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$NAME: Phosphatidylcholine 14:0-22:0
CH$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$CHROMATOGRAPHY: RETENTION_TIME 44.75 min (in paper: 44.8 min)
AC$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$SPLASH: splash10-03di-0000000290-e22ca96df0533f7a41af
PK$ANNOTATION: m/z num type mass error(ppm) formula
339.20 1 [fa(22:0)-H]- 339.3263056245 -371 C22H43O2-
408.55 1 [lyso_PC(14:0,-)-CO2]- 408.287885006 642 C20H43NO5P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
282.95 5.1 2
339.20 6.8 2
368.87 17.6 5
369.48 16.6 5
408.55 8.5 3
482.03 5.1 2
483.34 9.6 3
596.83 8.8 3
620.11 18.1 5
632.45 46.2 14
633.23 7.6 2
650.58 11.7 3
703.14 8.7 3
704.13 18.6 5
762.44 7.4 2
766.26 8.5 3
771.24 57.4 17
772.73 102.7 30
773.64 136.9 40
774.28 647.4 190
779.94 17.6 5
788.47 16.9 5
812.17 3395.8 999
813.06 268.1 79
830.28 7.4 2
849.42 7.9 2
//
system version 2.2.6-SNAPSHOT