ACCESSION: MSBNK-Chubu_Univ-UT002287
RECORD_TITLE: Phosphatidylcholine 17:0-16:0 / 18:0-15:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 31.42; 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$NAME: Phosphatidylcholine 17:0-16:0 / 18:0-15:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₈₂H₁₆₄N₂O₁₆P₂
CH$EXACT_MASS: 1495.15561
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C41H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h2*39H,6-38H2,1-5H3
CH$LINK: CAS 125794-66-3 107086-96-4
CH$LINK: INCHIKEY FJBLJHPJYKVDLQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:132993634
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.19 min (in paper: 31.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 806.59/732.25
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0aor-0090100000-fa89d1112da5114e42f5
PK$ANNOTATION: m/z num type mass error(ppm) formula
  240.99 1 [fa(15:0)-H]- 241.2167551751 -939 C15H29O2-
  255.06 1 [fa(16:0)-H]- 255.2324052393 -674 C16H31O2-
  269.09 1 [fa(17:0)-H]- 269.2480553035 -586 C17H33O2-
  283.29 1 [fa(18:0)-H]- 283.2637053677 93 C18H35O2-
  462.30 1 [lyso_PC(-,16:0)-H2O]- 462.2984496923 3 C23H45NO6P-
  466.25 1 [lyso_PC(-,15:0)]- 466.2933643144 -92 C22H45NO7P-
  476.47 1 [lyso_PC(17:0,-)-H2O]- 476.3140997565 327 C24H47NO6P-
  480.31 1 [lyso_PC(-,16:0)]- 480.3090143786 2 C23H47NO7P-
  494.07 1 [lyso_PC(17:0,-)]- 494.3246644428 -514 C24H49NO7P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  240.99 15.5 31
  255.06 505.7 999
  255.98 32.2 64
  269.09 293.2 579
  281.03 12.8 25
  282.05 55.9 110
  283.29 21.0 41
  377.21 16.0 32
  462.30 6.8 13
  466.25 9.9 20
  467.08 22.9 45
  476.47 10.4 21
  480.31 10.2 20
  494.07 64.6 128
//