ACCESSION: MSBNK-Chubu_Univ-UT002397
RECORD_TITLE: Phosphatidylcholine 16:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 25.41; 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$NAME: Phosphatidylcholine 16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₂H₈₂NO₈P
CH$EXACT_MASS: 759.57781
CH$SMILES: O(C(=O)CCC=CCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H82NO8P/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/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29-
CH$LINK: INCHIKEY QPHGOXQEXDWRIB-YCNYHXFESA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 25.31 min (in paper: 25.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 818.59/744.18
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-053r-0090000000-e2d4f6f7e02ef9985134
PK$ANNOTATION: m/z num type mass error(ppm) formula
  237.22 1 [fa(18:1)-H-CO2]- 237.2582260593 -160 C17H33-
  255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2-
  281.06 1 [fa(18:1)-H]- 281.2480553035 -668 C18H33O2-
  462.03 1 [lyso_PC(16:0,-)-H2O]- 462.2984496923 -580 C23H45NO6P-
  480.15 1 [lyso_PC(16:0,-)]- 480.3090143786 -330 C23H47NO7P-
  488.05 1 [lyso_PC(-,18:1)-H2O]- 488.3140997565 -540 C25H47NO6P-
  506.12 1 [lyso_PC(-,18:1)]- 506.3246644428 -403 C25H49NO7P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  223.82 94.1 1
  237.22 212.3 1
  241.77 562.1 3
  255.07 146523.2 822
  255.70 777.2 4
  281.06 178059.6 999
  281.92 41.8 1
  326.53 127.5 1
  390.44 190.5 1
  406.30 90.9 1
  462.03 1999.5 11
  462.64 194.3 1
  480.15 14765.4 83
  488.05 2767.8 16
  506.12 24954.2 140
//