ACCESSION: MSBNK-Chubu_Univ-UT002232
RECORD_TITLE: Phosphatidylinositol lyso 20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.67; 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$NAME: Phosphatidylinositol lyso 20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Monoacylglycerophosphoinositols
CH$FORMULA: C₂₉H₄₉O₁₂P
CH$EXACT_MASS: 620.29616
CH$SMILES: C(C(OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C1O)=O)CC=CCC=CCC=CCC=CCCCCCC
CH$IUPAC: InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h7-8,10-11,13-14,16-17,22,24-30,32-36H,2-6,9,12,15,18-21H2,1H3,(H,37,38)/b8-7-,11-10-,14-13-,17-16-/t22?,24-,25-,26+,27-,28-,29-/m1/s1
CH$LINK: INCHIKEY GCTCZDZDLCVEBR-BMBRPNNFSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 1.68 min (in paper: 1.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 619.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udr-0019320000-7a1bc6f5859b78daf637
PK$ANNOTATION: m/z num type mass error(ppm) formula
  303.10 1 [fa(20:4)-H]- 303.2324052393 -436 C20H31O2-
  314.99 1 [lyso_PI(lyso,-)-H2O]- 315.0481082446 -183 C9H16O10P-
  333.11 1 [lyso_PI(lyso,-)]- 333.0586729309 154 C9H18O11P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  222.82 15.5 133
  240.74 28.3 244
  303.10 116.1 999
  314.99 36.0 310
  316.02 33.0 284
  333.11 6.5 56
  335.29 24.0 207
  414.62 7.0 60
  439.06 67.2 578
  439.89 9.5 82
  475.87 5.3 46
  520.23 7.8 67
  536.70 5.8 50
  538.06 12.9 111
  547.17 13.8 119
  559.11 17.2 148
  562.17 5.8 50
  595.40 6.5 56
//