ACCESSION: MSBNK-Chubu_Univ-UT001222
RECORD_TITLE: Phosphatidylinositol 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.98; 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$NAME: Phosphatidylinositol 16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C43H81O13P
CH$EXACT_MASS: 836.54148
CH$SMILES: C(CCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H81O13P/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/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1
CH$LINK: INCHIKEY
IBBOEPTXNHPBRH-AFOMSZMQSA-N
SP$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 19.98 min (in paper: 20 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$FOCUSED_ION: PRECURSOR_M/Z 835.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udl-0052090100-3db000a623598630962e
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.18 1 [fa(16:0)-H]- 255.2324052393 -204 C16H31O2-
281.19 1 [fa(18:1)-H]- 281.2480553035 -205 C18H33O2-
553.07 2 [lyso_PI(-,18:1)-CO2]- 553.314159336 -440 C26H50O10P-
553.07 2 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -375 C25H46O11P-
571.19 1 [lyso_PI(16:0,-)]- 571.288338516 -171 C25H48O12P-
579.00 1 [lyso_PI(-,18:1)-H2O]- 579.2934238939 -506 C27H48O11P-
597.22 1 [lyso_PI(-,18:1)]- 597.3039885802 -140 C27H50O12P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
240.78 79.6 175
255.18 197.5 434
256.19 28.3 62
281.19 117.0 257
282.17 18.3 40
296.83 67.5 148
391.02 179.0 394
392.21 75.0 165
417.06 47.2 104
418.24 12.9 28
421.83 10.6 23
437.35 15.1 33
553.07 454.4 999
554.03 76.6 168
571.19 133.6 294
572.01 4.9 11
579.00 79.6 175
579.60 14.9 33
580.23 15.2 33
597.22 15.7 35
745.14 14.4 32
748.14 87.1 191
749.46 17.5 38
//
