MassBank Record: MSBNK-Chubu_Univ-UT001228
ACCESSION: MSBNK-Chubu_Univ-UT001228
RECORD_TITLE: Phosphatidylinositol 16:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.61; Exp: 1
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$NAME: Phosphatidylinositol 16:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C43H77O13P
CH$EXACT_MASS: 832.51018
CH$SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)C=CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,35,38-43,46-50H,3-19,21,23-24,29-34H2,1-2H3,(H,51,52)/b22-20-,27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1
CH$LINK: INCHIKEY
JHVZQBRAEVIBML-DVHZKANPSA-N
SP$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 9.61 min (in paper: 9.6 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$FOCUSED_ION: PRECURSOR_M/Z 831.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ufr-0092171410-adfa4f336c52d8c97ef5
PK$ANNOTATION: m/z num type mass error(ppm) formula
253.27 1 [fa(16:1)-H]- 253.2167551751 210 C16H29O2-
279.06 1 [fa(18:2)-H]- 279.2324052393 -616 C18H31O2-
569.21 1 [lyso_PI(16:1,-)]- 569.2726884518 -109 C25H46O12P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
240.97 23.3 317
253.27 21.5 293
279.06 73.4 999
279.69 13.3 181
284.15 13.3 181
297.07 13.3 181
389.24 50.1 682
414.84 12.2 166
477.16 9.5 129
506.09 9.9 135
550.90 61.7 840
551.98 27.7 377
569.21 6.4 87
570.17 23.8 324
577.91 7.3 99
690.01 18.4 250
743.14 11.0 150
756.03 7.7 105
757.22 17.7 241
770.11 12.7 173
771.32 27.1 369
800.12 9.3 127
801.73 8.3 113
//