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MassBank Record: MSBNK-Chubu_Univ-UT003154

Phosphatidylcholine alkyl 18:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 40.12; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT003154
RECORD_TITLE: Phosphatidylcholine alkyl 18:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 40.12; Exp: 3
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$NAME: Phosphatidylcholine alkyl 18:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; 1-alkyl,2-acylglycerophosphocholines
CH$FORMULA: C44H88NO7P
CH$EXACT_MASS: 773.62984
CH$SMILES: C(CCCOCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31-
CH$LINK: INCHIKEY NQZXFMSISYRTSE-FPODKLOTSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 39.98 min (in paper: 40.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 832.65/758.20
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0091200000-9d0e72371db1e6d80c2e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.15 1 [fa(18:1)-H]- 281.2480553035 -348 C18H33O2-
  494.29 1 [lyso_PC(alkyl-18:0,-)]- 494.3610499491 -143 C25H53NO6P-
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  255.11 19.7 58
  281.15 338.0 999
  283.19 18.6 55
  309.38 29.2 86
  311.44 15.2 45
  337.16 8.1 24
  405.31 4.5 13
  494.29 86.4 255
//

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