ACCESSION: MSBNK-Chubu_Univ-UT001986
RECORD_TITLE: Phosphatidylinositol lyso 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.13; 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$NAME: Phosphatidylinositol lyso 16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Monoacylglycerophosphoinositols
CH$FORMULA: C₂₅H₄₉O₁₂P
CH$EXACT_MASS: 572.29616
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1
CH$IUPAC: InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1
CH$LINK: CAS 106182-21-2
CH$LINK: INCHIKEY NUDRHGDMWNFXMD-PYXWJOJKSA-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: 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$CHROMATOGRAPHY: RETENTION_TIME 2.19 min (in paper: 2.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 571.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0gvo-0098210000-e587d30b3a6f8e7fac20
PK$ANNOTATION: m/z num type mass error(ppm) formula
  254.98 1 [fa(16:0)-H]- 255.2324052393 -988 C16H31O2-
  314.99 1 [lyso_PI(lyso,-)-H2O]- 315.0481082446 -183 C9H16O10P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  240.77 69.8 368
  254.98 189.4 999
  256.12 51.6 272
  280.70 6.8 36
  314.99 131.4 693
  315.64 3.9 21
  365.91 13.6 72
  391.04 115.0 607
  392.15 44.9 237
  406.74 12.5 66
  409.19 15.5 82
  409.81 9.6 51
  428.73 19.8 104
  488.45 20.7 109
  496.99 5.4 28
  498.15 5.4 28
  510.66 7.9 42
  511.41 40.1 212
  539.12 5.7 30
//