ACCESSION: MSBNK-Chubu_Univ-UT001000
RECORD_TITLE: Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.53; 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$NAME: Phosphatidylcholine 14:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₃₈H₇₆NO₈P
CH$EXACT_MASS: 705.53085
CH$SMILES: [O-1]P(=O)(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3
CH$LINK: INCHIKEY RFVFQQWKPSOBED-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10169024
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$CHROMATOGRAPHY: RETENTION_TIME 19.28 min (in paper: 19.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 764.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0fbc-0049204100-474e1bf4468945ce686d
PK$ANNOTATION: m/z num type mass error(ppm) formula
  227.02 1 [fa(14:0)-H]- 227.2011051109 -796 C14H27O2-
  255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2-
  452.10 1 [lyso_PC(14:0,-)]- 452.2777142502 -392 C21H43NO7P-
  672.68 1 [PC(14:0,16:0)-CH3-H2O]- 672.496815149 272 C37H71NO7P-
  764.45 1 [PC(14:0,16:0)+CH3COO]- 764.5441592721 -122 C40H79NO10P-
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  227.02 6.1 2
  231.13 7.2 2
  251.02 42.3 12
  255.10 1368.4 389
  256.03 173.8 49
  257.22 20.3 6
  259.21 75.1 21
  273.11 7.2 2
  281.07 585.4 167
  282.12 66.0 19
  283.27 86.5 25
  284.50 17.4 5
  285.18 347.8 99
  301.27 9.5 3
  303.16 1141.4 325
  304.23 45.1 13
  311.27 6.7 2
  312.40 4.6 1
  326.97 84.4 24
  328.27 203.5 58
  329.11 3511.1 999
  330.10 382.1 109
  371.43 7.8 2
  402.03 16.3 5
  431.49 7.3 2
  433.93 32.3 9
  434.68 21.5 6
  452.10 811.5 231
  453.02 90.2 26
  460.32 14.4 4
  478.05 268.6 76
  482.70 19.7 6
  496.09 47.4 13
  497.05 29.3 8
  499.89 9.5 3
  508.16 46.3 13
  509.19 8.4 2
  525.93 55.9 16
  645.07 10.2 3
  672.68 34.4 10
  690.15 2659.3 757
  690.85 8.2 2
  700.65 11.8 3
  704.86 10.6 3
  764.45 798.1 227
  765.40 160.5 46
//