ACCESSION: MSBNK-Chubu_Univ-UT002958
RECORD_TITLE: Phosphatidylinositol lyso 20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.67; Exp: 3
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$CHROMATOGRAPHY: RETENTION_TIME 1.67 min (in paper: 1.7 min)
AC$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$SPLASH: splash10-0w2i-0039351000-ff17f8e2f16685fa430e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  303.26 1 [fa(20:4)-H]- 303.2324052393 91 C20H31O2-
  314.98 1 [lyso_PI(lyso,-)-H2O]- 315.0481082446 -215 C9H16O10P-
  332.78 1 [lyso_PI(lyso,-)]- 333.0586729309 -836 C9H18O11P-
  601.16 1 [PI(lyso,20:4)-H-H2O]- 601.2777738297 -195 C29H46O11P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  199.89 7.3 73
  204.84 15.9 159
  223.10 6.0 60
  240.79 52.3 525
  303.26 99.6 999
  304.00 11.2 112
  314.98 82.8 830
  332.78 7.1 71
  409.79 23.0 231
  439.20 34.7 348
  444.81 8.8 88
  474.88 6.0 60
  477.02 16.2 162
  536.40 44.3 444
  537.16 14.8 148
  558.62 41.5 416
  559.72 11.0 110
  576.42 13.0 130
  601.16 21.7 218
  620.88 8.3 83
//