ACCESSION: MSBNK-Chubu_Univ-UT001983
RECORD_TITLE: Phosphatidylinositol 19:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.37; 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$NAME: Phosphatidylinositol 19:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C48H85O13P
CH$EXACT_MASS: 900.57278
CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCC)=O)(O)=O)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,40,43-48,51-55H,3-12,14,16-18,20,22-24,26,28-30,32,34-39H2,1-2H3,(H,56,57)/b15-13-,21-19-,27-25-,33-31-/t40?,43-,44-,45+,46-,47-,48-/m1/s1
CH$LINK: INCHIKEY
GQWBKIUFQRXJRP-ZKYHKDPYSA-N
SP$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 24.22 min (in paper: 24.4 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$FOCUSED_ION: PRECURSOR_M/Z 899.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0090674000-337aae6927ed7845c2a7
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.09 1 [fa(20:4)-H-CO2]- 259.2425759951 -588 C19H31-
297.05 1 [fa(19:0)-H]- 297.2793554319 -771 C19H37O2-
303.03 1 [fa(20:4)-H]- 303.2324052393 -666 C20H31O2-
595.17 1 [lyso_PI(19:0,-)-H2O]- 595.3247240223 -259 C28H52O11P-
601.06 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -361 C29H46O11P-
619.07 1 [lyso_PI(-,20:4)]- 619.288338516 -352 C29H48O12P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
259.09 21.8 37
297.05 586.1 999
298.21 73.0 124
303.03 26.7 46
304.02 9.0 15
315.01 7.0 12
433.13 411.3 701
434.04 53.1 91
439.24 22.9 39
440.34 20.9 36
451.96 5.9 10
595.17 498.6 850
596.09 59.5 101
601.06 201.1 343
602.30 38.1 65
613.03 111.9 191
619.07 6.3 11
818.29 20.5 35
842.23 8.0 14
//
