ACCESSION: MSBNK-Chubu_Univ-UT001317
RECORD_TITLE: Phosphatidylcholine 18:1-18:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 24.60; Exp: 1
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$NAME: Phosphatidylcholine 18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₄H₈₄NO₈P
CH$EXACT_MASS: 785.59346
CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O
CH$IUPAC: InChI=1S/C44H84NO8P/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/h30-33,42H,6-29,34-41H2,1-5H3/b32-30-,33-31-
CH$LINK: CAS 74493-29-1
CH$LINK: INCHIKEY CTNCUXPCGXYRIB-UOALMSBLSA-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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.39 min (in paper: 24.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 844.61
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00di-0000000900-7355a5253384165e2071
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.27 1 [fa(18:1)-H]- 281.2480553035 78 C18H33O2-
  506.14 2 [lyso_PC(-,18:1)]- 506.3246644428 -364 C25H49NO7P-
  506.14 2 [lyso_PC(18:1,-)]- 506.3246644428 -364 C25H49NO7P-
  770.85 1 [PC(18:1,18:1)-CH3]- 770.5699800921 363 C43H81NO8P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  281.27 391.9 9
  502.03 6.2 1
  506.14 29.0 1
  548.13 4.4 1
  548.98 18.6 1
  580.12 21.3 1
  699.10 8.7 1
  725.17 28.6 1
  760.29 9.9 1
  762.01 142.8 3
  770.16 43258.1 999
  770.85 174.0 4
  784.94 289.3 7
  785.68 8.8 1
  808.38 7.4 1
//