ACCESSION: MSBNK-Chubu_Univ-UT002218
RECORD_TITLE: Phosphatidylinositol 16:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.70; 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$NAME: Phosphatidylinositol 16:0-20:5
CH$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$SAMPLE: brain
AC$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 10.62 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: splash10-0gb9-0034360900-60f31d7d9ede585c6bef
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2-
301.17 1 [fa(20:5)-H]- 301.2167551751 -154 C20H29O2-
553.08 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -356 C25H46O11P-
571.23 1 [lyso_PI(16:0,-)]- 571.288338516 -101 C25H48O12P-
599.25 1 [lyso_PI(-,20:5)-H2O]- 599.2621237655 -19 C29H44O11P-
617.26 1 [lyso_PI(-,20:5)]- 617.2726884518 -20 C29H46O12P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
240.90 12.0 55
255.10 59.0 271
256.22 11.4 52
296.82 13.7 63
301.17 5.2 24
302.06 5.2 24
303.22 10.3 47
304.30 13.2 61
391.00 69.1 318
392.17 8.9 41
408.60 10.3 47
437.04 35.2 162
440.18 22.3 103
462.88 8.7 40
498.05 17.1 79
553.08 94.4 434
554.00 31.3 144
571.23 14.9 69
572.19 17.1 79
599.25 19.7 91
617.26 14.9 69
767.89 217.2 999
769.00 17.7 81
805.18 15.4 71
835.26 8.6 40
//
