ACCESSION: MSBNK-Chubu_Univ-UT001969
RECORD_TITLE: Phosphatidylinositol 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.45; 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$NAME: Phosphatidylinositol 16:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C47H79O13P
CH$EXACT_MASS: 882.52583
CH$SMILES: C(CC=CCC=CCC=CCC=CCC=CCC)=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O
CH$IUPAC: InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: CAS
156473-43-7
CH$LINK: INCHIKEY
FPHAZHKZJQOPBU-BXVYXOBNSA-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$CHROMATOGRAPHY: RETENTION_TIME 12.20 min (in paper: 12.5 min)
AC$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 881.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udl-0024091000-730e2095e76a3cd21d8a
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.02 1 [fa(16:0)-H]- 255.2324052393 -831 C16H31O2-
283.28 1 [fa(22:6)-H-CO2]- 283.2425759951 132 C21H31-
327.23 1 [fa(22:6)-H]- 327.2324052393 -6 C22H31O2-
553.14 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -248 C25H46O11P-
571.21 1 [lyso_PI(16:0,-)]- 571.288338516 -136 C25H48O12P-
625.07 1 [lyso_PI(-,22:6)-H2O]- 625.2777738297 -331 C31H46O11P-
643.27 1 [lyso_PI(-,22:6)]- 643.288338516 -28 C31H48O12P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
255.02 224.6 345
256.05 9.7 15
258.81 12.5 19
283.28 13.9 21
296.89 59.7 92
314.88 17.8 27
327.23 60.1 92
328.15 21.9 34
390.99 357.6 550
392.23 6.8 10
409.09 13.4 21
463.15 34.0 52
478.94 20.4 31
497.39 5.2 8
553.14 650.0 999
554.05 59.6 92
571.21 255.6 393
571.98 12.9 20
578.98 42.6 65
597.12 11.9 18
625.07 121.2 186
626.01 8.0 12
643.27 18.5 28
717.85 14.7 23
794.15 36.1 55
821.29 6.8 10
//
