ACCESSION: MSBNK-Chubu_Univ-UT001758
RECORD_TITLE: Phosphatidylcholine 16:0-22:7; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 13.70; 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$NAME: Phosphatidylcholine 16:0-22:7
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C47H80NO8P
CH$EXACT_MASS: 817.56216
CH$SMILES: C(=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC)CC=CCC=CCC=C
CH$IUPAC: InChI=1S/C47H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h6,10,12,16,18,21-22,24-25,28,30,34,36,45H,1,7-9,11,13-15,17,19-20,23,26-27,29,31-33,35,37-44H2,2-5H3/b12-10-,18-16-,22-21-,25-24-,30-28-,36-34-
CH$LINK: INCHIKEY
FXSXZNJPDJYSQF-YABKEOHFSA-N
SP$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 13.63 min (in paper: 13.64(13.70) 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$FOCUSED_ION: PRECURSOR_M/Z 862.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-000i-0000000900-bb94bc655d069e2bb764
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.40 1 [fa(22:7)-H-CO2]- 281.2269259309 615 C21H29-
325.12 1 [fa(22:7)-H]- 325.2167551751 -297 C22H29O2-
844.42 1 [PC(16:0,22:7)+CH3COO-H2O]- 844.54924465 -152 C48H79NO9P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
281.40 10.6 4
325.12 8.3 3
327.41 5.9 2
542.16 12.4 4
543.14 9.2 3
557.29 8.6 3
574.85 7.5 3
764.23 5.8 2
788.10 2873.1 999
802.18 28.0 10
803.38 27.8 10
843.66 24.7 9
844.42 11.6 4
845.35 7.0 2
//
