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MassBank Record: MSBNK-Chubu_Univ-UT003029

Phosphatidylcholine 18:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.94; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT003029
RECORD_TITLE: Phosphatidylcholine 18:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.94; 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$NAME: Phosphatidylcholine 18:1-18:2
CH$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 18.70 min (in paper: 18.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 842.59/768.24
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0059-0090010000-59763bc0b4bc585a32d0
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.18 1 [fa(18:2)-H]- 279.2324052393 -187 C18H31O2-
  281.14 1 [fa(18:1)-H]- 281.2480553035 -383 C18H33O2-
  462.24 1 [lyso_PC(18:1,-)-CO2]- 462.3348351986 -204 C24H49NO5P-
  486.12 1 [lyso_PC(-,18:2)-H2O]- 486.2984496923 -366 C25H45NO6P-
  488.10 1 [lyso_PC(18:1,-)-H2O]- 488.3140997565 -437 C25H47NO6P-
  504.14 1 [lyso_PC(-,18:2)]- 504.3090143786 -334 C25H47NO7P-
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  223.92 54.9 4
  243.39 20.2 1
  253.08 18.9 1
  255.14 119.2 8
  256.21 65.4 4
  257.28 56.6 4
  259.41 39.1 3
  260.31 50.6 3
  261.16 48.5 3
  263.30 6.4 1
  279.18 14818.1 999
  281.14 8289.1 559
  281.76 41.5 3
  303.06 203.0 14
  304.06 415.5 28
  305.20 165.3 11
  306.95 77.5 5
  417.37 29.9 2
  432.49 14.2 1
  462.24 7.9 1
  480.05 33.4 2
  481.28 99.5 7
  482.19 27.8 2
  486.12 155.0 10
  488.10 273.0 18
  504.14 462.8 31
  506.02 2413.1 163
  506.63 113.2 8
  510.72 9.8 1
  512.00 19.5 1
  528.90 7.1 1
  697.28 14.7 1
//

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