ACCESSION: MSBNK-Chubu_Univ-UT001654
RECORD_TITLE: Phosphatidylcholine 16:0-18:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 35.97; 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$NAME: Phosphatidylcholine 16:0-18:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₂H₈₄NO₈P
CH$EXACT_MASS: 761.59346
CH$SMILES: O=C(OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
CH$LINK: CAS 10589-47-6
CH$LINK: INCHIKEY PZNPLUBHRSSFHT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10147142
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 35.99 min (in paper: 36 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 820.61/746.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0090000000-fd5c0eb7eebf7a672159
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2-
  283.15 1 [fa(18:0)-H]- 283.2637053677 -400 C18H35O2-
  462.08 1 [lyso_PC(16:0,-)-H2O]- 462.2984496923 -472 C23H45NO6P-
  480.05 1 [lyso_PC(16:0,-)]- 480.3090143786 -538 C23H47NO7P-
  490.06 1 [lyso_PC(-,18:0)-H2O]- 490.3297498207 -549 C25H49NO6P-
  508.17 1 [lyso_PC(-,18:0)]- 508.340314507 -334 C25H51NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  223.87 257.1 3
  237.06 169.7 2
  242.13 51.2 1
  255.10 83303.9 999
  265.11 43.6 1
  283.15 40237.3 483
  283.76 255.2 3
  434.04 79.1 1
  462.08 810.0 10
  480.05 1726.1 21
  490.06 1111.4 13
  490.79 82.6 1
  508.17 13430.4 161
//