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MassBank Record: MSBNK-Chubu_Univ-UT002420

Phosphatidylcholine 18:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.93; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002420
RECORD_TITLE: Phosphatidylcholine 18:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.93; 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$NAME: Phosphatidylcholine 18:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C44H82NO8P
CH$EXACT_MASS: 783.57781
CH$SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O
CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31-
CH$LINK: INCHIKEY HZHAEVXGLQPJBM-KJZSVCAKSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 18.95 min (in paper: 18.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 842.59/768.22
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-003r-0090000000-1d7ce93ae9f50caac2a1
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.15 1 [fa(18:2)-H]- 279.2324052393 -294 C18H31O2-
  281.15 1 [fa(18:1)-H]- 281.2480553035 -348 C18H33O2-
  486.21 1 [lyso_PC(-,18:2)-H2O]- 486.2984496923 -181 C25H45NO6P-
  488.04 1 [lyso_PC(18:1,-)-H2O]- 488.3140997565 -560 C25H47NO6P-
  504.02 1 [lyso_PC(-,18:2)]- 504.3090143786 -572 C25H47NO7P-
  506.09 1 [lyso_PC(18:1,-)]- 506.3246644428 -462 C25H49NO7P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  252.97 5.5 3
  255.15 34.1 18
  255.93 16.5 9
  257.02 13.2 7
  260.99 14.6 8
  279.15 1821.9 984
  281.15 1849.7 999
  303.09 32.6 18
  304.08 36.7 20
  305.22 26.4 14
  307.10 8.2 4
  479.67 40.4 22
  481.33 15.3 8
  482.20 4.3 2
  486.21 13.4 7
  488.04 15.0 8
  504.02 143.6 78
  506.09 184.6 100
//

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