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MassBank Record: MSBNK-Chubu_Univ-UT002418

Phosphatidylcholine 18:0-22:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 31.07; Exp: 2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT002418
RECORD_TITLE: Phosphatidylcholine 18:0-22:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 31.07; 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$NAME: Phosphatidylcholine 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C48H88NO8P
CH$EXACT_MASS: 837.62476
CH$SMILES: C(C(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,35,37,46H,6-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b22-20-,25-24-,31-29-,37-35-
CH$LINK: INCHIKEY FNYFFQAOWZRPMR-TZYRSRCUSA-N
SP$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: brain

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$CHROMATOGRAPHY: RETENTION_TIME 31.04 min (in paper: 31.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 896.64/822.25
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0029000000-9fe1ec166142b9ae5548
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.25 1 [fa(18:0)-H]- 283.2637053677 -47 C18H35O2-
  331.10 1 [fa(22:4)-H]- 331.2637053677 -493 C22H35O2-
  556.19 1 [lyso_PC(-,22:4)]- 556.340314507 -269 C29H51NO7P-
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  232.99 5.5 46
  283.25 32.0 266
  331.10 120.2 999
  556.19 9.9 82
//

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