ACCESSION: MSBNK-Chubu_Univ-UT001226
RECORD_TITLE: Phosphatidylinositol 16:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.75; 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$NAME: Phosphatidylinositol 16:0-20:5
CH$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 10.56 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: splash10-0udl-0034190000-d30a01a15dbe024fd67a
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2-
301.41 1 [fa(20:5)-H]- 301.2167551751 642 C20H29O2-
553.00 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -501 C25H46O11P-
571.22 1 [lyso_PI(16:0,-)]- 571.288338516 -119 C25H48O12P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
240.86 29.2 111
255.09 82.2 314
256.03 9.8 37
258.97 19.4 74
296.95 23.8 91
301.41 14.3 55
302.33 7.1 27
388.93 12.1 46
391.13 194.3 741
392.12 18.5 71
420.37 13.7 52
436.69 34.7 132
438.09 4.8 18
553.00 261.9 999
554.13 73.9 282
571.22 99.4 379
572.21 12.1 46
598.74 10.6 40
618.06 4.8 18
709.62 12.7 48
768.21 12.1 46
773.47 7.0 27
798.12 11.5 44
826.12 5.6 21
//