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MassBank Record: MSBNK-Chubu_Univ-UT001673

Phosphatidylcholine 18:0-20:1 / 16:0-22:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 41.27; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001673
RECORD_TITLE: Phosphatidylcholine 18:0-20:1 / 16:0-22:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 41.27; 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$NAME: Phosphatidylcholine 18:0-20:1 / 16:0-22:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C92H180N2O16P2
CH$EXACT_MASS: 1631.28081
CH$SMILES: CCCCCCCCCCCCCCCCC/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h2*33,35,44H,6-32,34,36-43H2,1-5H3/b2*35-33-
CH$LINK: INCHIKEY MJDRAVBGNHBSNL-SVYOJJJHSA-N
CH$LINK: PUBCHEM CID:134749648
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$CHROMATOGRAPHY: RETENTION_TIME 41.45 min (in paper: 41.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 874.65/800.20
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0029010000-0adb6c0fea3cb1234c0a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.13 1 [fa(18:0)-H]- 283.2637053677 -471 C18H35O2-
  309.14 1 [fa(20:1)-H]- 309.2793554319 -450 C20H37O2-
  337.33 1 [fa(22:1)-H]- 337.3106555603 57 C22H41O2-
  508.22 1 [lyso_PC(18:0,-)]- 508.340314507 -236 C25H51NO7P-
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  283.13 195.1 354
  309.14 550.5 999
  309.78 9.1 17
  337.33 45.5 83
  508.22 105.7 192
  534.04 15.4 28
//

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