ACCESSION: MSBNK-Chubu_Univ-UT002079
RECORD_TITLE: Phosphatidylcholine alkyl 18:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 42.29; 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$NAME: Phosphatidylcholine alkyl 18:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; 1-alkyl,2-acylglycerophosphocholines
CH$FORMULA: C₄₂H₈₆NO₇P
CH$EXACT_MASS: 747.61419
CH$SMILES: C[N+1](C)(C)CCOP(OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)([O-1])=O
CH$IUPAC: InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3
CH$LINK: CAS 93598-05-1
CH$LINK: INCHIKEY GTFLTTXDLGEBAI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:24779324
SP$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 42.78 min (in paper: 42.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 806.63
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-053r-0007100900-145ae4bc433b20ce7099
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.14 1 [fa(16:0)-H]- 255.2324052393 -361 C16H31O2-
  494.63 1 [lyso_PC(alkyl-18:0,-)]- 494.3610499491 544 C25H53NO6P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  255.14 38.6 7
  261.02 23.8 4
  273.97 9.2 2
  275.41 15.8 3
  305.34 17.4 3
  314.96 31.9 6
  315.61 9.8 2
  329.07 31.9 6
  341.41 10.1 2
  356.85 4.1 1
  357.49 10.1 2
  359.10 4004.1 739
  360.13 686.6 127
  391.32 4.7 1
  403.01 5.8 1
  446.16 127.0 23
  447.41 16.8 3
  457.22 6.4 1
  464.23 740.5 137
  465.32 181.1 33
  494.63 27.6 5
  501.28 14.4 3
  502.37 9.2 2
  678.31 12.8 2
  731.56 255.8 47
  732.17 5410.3 999
  732.94 11.9 2
  742.68 11.0 2
  745.62 21.2 4
  746.26 8.7 2
//