ACCESSION: MSBNK-Chubu_Univ-UT002069
RECORD_TITLE: Phosphatidylcholine alkenyl 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 30.98; 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$NAME: Phosphatidylcholine alkenyl 16:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; 1Z-alkenyl,2-acylglycerophosphocholines
CH$FORMULA: C₄₀H₈₀NO₇P
CH$EXACT_MASS: 717.56724
CH$SMILES: C(CCCCCCCCCCCCC=COCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)C
CH$IUPAC: InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+
CH$LINK: CAS 115724-39-5
CH$LINK: INCHIKEY PEWXKAOBUSBJLD-LVYIWIAJSA-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$CHROMATOGRAPHY: RETENTION_TIME 31.31 min (in paper: 30.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 776.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00or-0039800300-5f854704b316353a46e0
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.03 1 [fa(16:0)-H]- 255.2324052393 -792 C16H31O2-
  446.18 1 [lyso_PC(alkenyl-16:0,-)-H2O]- 446.3035350702 -276 C23H45NO5P-
  462.54 1 [lyso_PC(-,16:0)-H2O]- 462.2984496923 522 C23H45NO6P-
  464.15 1 [lyso_PC(alkenyl-16:0,-)]- 464.3140997565 -352 C23H47NO6P-
  702.76 1 [PC(alkenyl-16:0,16:0)-CH3]- 702.5437653416 308 C39H77NO7P-
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  229.04 62.6 17
  229.79 15.1 4
  231.02 13.5 4
  241.08 16.1 4
  249.01 49.6 13
  251.05 5.8 2
  255.03 34.1 9
  259.23 16.7 5
  267.08 8.9 2
  268.13 7.3 2
  274.19 7.6 2
  283.06 1841.0 498
  284.05 211.6 57
  285.10 404.5 109
  286.05 45.1 12
  290.04 4.0 1
  308.84 33.9 9
  311.02 9.5 3
  327.07 2872.0 777
  328.13 625.0 169
  329.11 3447.8 933
  330.13 253.6 69
  331.14 9.1 2
  332.15 22.2 6
  375.10 4.1 1
  403.35 65.0 18
  405.14 28.4 8
  406.09 34.2 9
  421.19 17.8 5
  435.99 19.3 5
  444.06 21.0 6
  446.18 238.2 64
  447.16 89.0 24
  448.16 365.7 99
  449.33 63.5 17
  462.54 13.8 4
  464.15 1777.8 481
  466.15 3693.2 999
  467.25 491.0 133
  519.67 6.7 2
  686.96 10.8 3
  687.91 19.6 5
  688.99 9.0 2
  702.09 2914.0 788
  702.76 15.5 4
  707.91 9.0 2
//