ACCESSION: MSBNK-Chubu_Univ-UT002700
RECORD_TITLE: Phosphatidylinositol 16:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.75; 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$NAME: Phosphatidylinositol 16:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H77O13P
CH$EXACT_MASS: 856.51018
CH$SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1
CH$IUPAC: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY
CTYGZBOFLKSVSJ-AYZKUARYSA-N
SP$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 10.60 min (in paper: 10.8 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$FOCUSED_ION: PRECURSOR_M/Z 855.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0045190000-d0204d19b56d86442b66
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.11 1 [fa(16:0)-H]- 255.2324052393 -479 C16H31O2-
257.19 1 [fa(20:5)-H-CO2]- 257.2269259309 -143 C19H29-
301.19 1 [fa(20:5)-H]- 301.2167551751 -88 C20H29O2-
553.10 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -320 C25H46O11P-
571.38 1 [lyso_PI(16:0,-)]- 571.288338516 160 C25H48O12P-
617.30 1 [lyso_PI(-,20:5)]- 617.2726884518 44 C29H46O12P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
241.08 8.9 17
255.11 246.0 477
257.19 24.1 47
258.64 13.4 26
297.08 69.3 134
297.88 25.0 48
301.19 76.5 148
302.01 11.7 23
314.90 10.5 20
340.39 14.0 27
390.92 323.8 627
392.14 22.5 44
409.11 7.2 14
437.01 103.6 201
439.20 12.8 25
461.12 10.6 21
464.19 10.0 19
524.85 7.2 14
553.10 515.5 999
554.25 64.7 125
570.78 76.3 148
571.38 43.4 84
572.27 35.5 69
617.30 30.2 59
652.64 23.8 46
717.41 6.1 12
768.02 24.5 47
773.24 14.9 29
780.90 6.1 12
792.55 10.0 19
//
