ACCESSION: MSBNK-Chubu_Univ-UT001230
RECORD_TITLE: Phosphatidylinositol 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.91; 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$NAME: Phosphatidylinositol 18:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H83O13P
CH$EXACT_MASS: 862.55713
CH$SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1)CCCC
CH$IUPAC: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,37,40-45,48-52H,3-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY
DJIHJMQVAWUMQB-GRNFJTJUSA-N
SP$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 22.13 min (in paper: 21.9 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$FOCUSED_ION: PRECURSOR_M/Z 861.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0070490000-fada2501265e9e820a4a
PK$ANNOTATION: m/z num type mass error(ppm) formula
279.22 1 [fa(18:2)-H]- 279.2324052393 -43 C18H31O2-
283.13 1 [fa(18:0)-H]- 283.2637053677 -471 C18H35O2-
577.08 1 [lyso_PI(-,18:2)-H2O]- 577.2777738297 -342 C27H46O11P-
581.09 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -376 C27H50O11P-
595.19 1 [lyso_PI(-,18:2)]- 595.288338516 -164 C27H48O12P-
599.20 1 [lyso_PI(18:0,-)]- 599.3196386444 -199 C27H52O12P-
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
240.97 34.7 11
241.91 25.4 8
258.95 26.8 9
261.11 16.9 5
279.22 689.1 221
280.17 114.1 37
283.13 2692.1 863
284.23 382.0 123
296.84 483.3 155
297.71 16.5 5
303.04 7.9 3
314.89 39.1 13
415.16 356.7 114
416.30 38.1 12
419.12 1889.8 606
420.20 297.7 95
437.20 58.5 19
438.18 5.6 2
489.21 24.2 8
507.25 13.5 4
524.90 6.2 2
551.89 10.1 3
564.03 5.0 2
577.08 572.9 184
578.08 128.6 41
581.09 3115.1 999
582.07 546.6 175
595.19 35.9 12
596.07 28.9 9
599.20 589.9 189
600.23 214.7 69
666.93 13.5 4
698.58 18.5 6
699.29 45.4 15
700.03 12.9 4
722.29 48.5 16
740.39 6.2 2
774.16 11.2 4
779.22 8.6 3
//
