ACCESSION: MSBNK-Chubu_Univ-UT001747
RECORD_TITLE: Phosphatidylcholine 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 26.91; 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$NAME: Phosphatidylcholine 16:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₀H₈₀NO₈P
CH$EXACT_MASS: 733.56216
CH$SMILES: C(CCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3
CH$LINK: CAS 2644-64-6
CH$LINK: COMPTOX DTXSID50910226
CH$LINK: INCHIKEY KILNVBDSWZSGLL-UHFFFAOYSA-N
CH$LINK: LIPIDBANK PGP2015
CH$LINK: PUBCHEM CID:6138
SP$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.96 min (in paper: 26.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 792.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-014i-0000000900-cd3f44d575447edb4984
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2-
  462.40 2 [lyso_PC(-,16:0)-H2O]- 462.2984496923 220 C23H45NO6P-
  462.40 2 [lyso_PC(16:0,-)-H2O]- 462.2984496923 220 C23H45NO6P-
  480.12 2 [lyso_PC(-,16:0)]- 480.3090143786 -393 C23H47NO7P-
  480.12 2 [lyso_PC(16:0,-)]- 480.3090143786 -393 C23H47NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  255.10 349.2 6
  283.19 320.3 6
  284.50 13.4 1
  285.20 37.4 1
  285.84 23.3 1
  303.14 157.7 3
  327.53 9.9 1
  329.13 202.5 4
  330.00 83.0 1
  462.40 52.1 1
  480.12 223.5 4
  508.08 18.1 1
  647.29 20.8 1
  673.13 15.3 1
  718.16 56168.3 999
  718.84 161.8 3
  733.12 420.8 7
//