MassBank Record: MSBNK-Chubu_Univ-UT001060
ACCESSION: MSBNK-Chubu_Univ-UT001060
RECORD_TITLE: Phosphatidylcholine 19:1-18:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 22.91; 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$NAME: Phosphatidylcholine 19:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C45H84NO8P
CH$EXACT_MASS: 797.59346
CH$SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O
CH$IUPAC: InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,31-34,43H,6-25,27,29-30,35-42H2,1-5H3/b28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
BLCTXUGKOYYBFA-DFWRNDSJSA-N
SP$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 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 23.18 min (in paper: 22.9 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$FOCUSED_ION: PRECURSOR_M/Z 856.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0159-0020330900-6e3c581e1dd4aba9c36f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
261.71 12.3 23
279.95 14.1 26
283.06 247.1 460
284.15 21.8 41
327.08 22.4 42
419.14 316.2 589
420.14 56.0 104
459.25 10.8 20
462.83 56.7 106
463.92 33.4 62
474.66 25.3 47
506.12 32.1 60
528.33 6.2 12
546.18 395.2 736
547.16 40.5 75
572.18 10.7 20
589.75 37.1 69
590.46 11.5 21
740.11 32.2 60
752.22 13.5 25
768.90 497.4 927
770.07 188.6 351
774.33 45.6 85
782.19 536.3 999
796.73 9.6 18
844.37 13.5 25
//