ACCESSION: MSBNK-Chubu_Univ-UT001982
RECORD_TITLE: Phosphatidylinositol 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.03; 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$NAME: Phosphatidylinositol 18:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H81O13P
CH$EXACT_MASS: 908.54148
CH$SMILES: OC(C(O)1)C(C(O)C(O)C(OP(O)(=O)OCC(COC(CCC=CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)1)O
CH$IUPAC: InChI=1S/C49H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: INCHIKEY
HJWMMUBGTHVMFN-VPCUEIIDSA-N
SP$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 11.88 min (in paper: 12 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$FOCUSED_ION: PRECURSOR_M/Z 907.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00pi-0060692020-2542d4b6eb51d8f2655d
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.06 1 [fa(18:1)-H]- 281.2480553035 -668 C18H33O2-
283.12 1 [fa(22:6)-H-CO2]- 283.2425759951 -432 C21H31-
327.20 1 [fa(22:6)-H]- 327.2324052393 -98 C22H31O2-
579.15 1 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -247 C27H48O11P-
597.07 1 [lyso_PI(18:1,-)]- 597.3039885802 -391 C27H50O12P-
625.05 1 [lyso_PI(-,22:6)-H2O]- 625.2777738297 -363 C31H46O11P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
259.07 5.8 28
281.06 125.5 610
283.12 39.6 192
296.74 79.0 384
327.20 27.1 132
328.38 11.4 55
417.04 193.2 939
417.98 14.4 70
435.16 14.0 68
463.09 22.2 108
465.07 3.7 18
579.15 205.6 999
580.22 84.1 409
597.07 54.2 263
598.13 25.5 124
622.20 18.4 89
625.05 51.8 252
643.96 17.6 86
774.17 14.2 69
820.05 85.0 413
833.63 7.4 36
//
