ACCESSION: MSBNK-Chubu_Univ-UT002072
RECORD_TITLE: Phosphatidylcholine alkenyl 18:0-18:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 37.79; 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$NAME: Phosphatidylcholine alkenyl 18:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; 1Z-alkenyl,2-acylglycerophosphocholines
CH$FORMULA: C₄₄H₈₆NO₇P
CH$EXACT_MASS: 771.61419
CH$SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,36,39,43H,6-30,32,34-35,37-38,40-42H2,1-5H3/b33-31-,39-36+
CH$LINK: INCHIKEY NCPPDZAFHCBJRZ-JRNRGEASSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 37.99 min (in paper: 37.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 830.63
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0000000900-81ca8257421bef76be0a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  812.34 1 [PC(alkenyl-18:0,18:1)+CH3COO-H2O]- 812.6169302847 -340 C46H87NO8P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  406.29 5.7 4
  637.69 7.4 5
  688.10 4.6 3
  692.48 9.7 6
  718.11 101.6 63
  718.99 16.7 10
  743.27 34.6 22
  747.56 13.7 9
  756.15 1601.1 999
  757.33 39.2 24
  770.21 15.5 10
  779.15 14.3 9
  785.99 12.6 8
  787.01 11.4 7
  787.65 34.0 21
  812.34 4.6 3
//