ACCESSION: MSBNK-Chubu_Univ-UT002953
RECORD_TITLE: Phosphatidylinositol 18:1-18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.82; 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$NAME: Phosphatidylinositol 18:1-18:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H85O13P
CH$EXACT_MASS: 864.57278
CH$SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)OC(CCCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H85O13P/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/h27,29,37,40-45,48-52H,3-26,28,30-36H2,1-2H3,(H,53,54)/b29-27-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY
WQMQEJCRDIIRGN-VWFGVUABSA-N
SP$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 27.99 min (in paper: 27.8 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$FOCUSED_ION: PRECURSOR_M/Z 863.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0060490010-df6635fcd00469ce7349
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.13 1 [fa(18:1)-H]- 281.2480553035 -419 C18H33O2-
283.24 1 [fa(18:0)-H]- 283.2637053677 -83 C18H35O2-
579.08 1 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -367 C27H48O11P-
581.14 1 [lyso_PI(-,18:0)-H2O]- 581.3090739581 -290 C27H50O11P-
597.13 1 [lyso_PI(18:1,-)]- 597.3039885802 -290 C27H50O12P-
599.06 1 [lyso_PI(-,18:0)]- 599.3196386444 -432 C27H52O12P-
863.55 1 [PI(18:1,18:0)-H]- 863.5649542937 -16 C45H84O13P-
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
240.84 4.2 2
258.92 43.3 21
281.13 430.3 206
282.12 130.0 62
283.24 1722.5 823
284.16 249.7 119
296.91 380.9 182
297.95 30.3 14
298.92 12.6 6
314.75 74.4 36
315.83 10.5 5
331.17 8.1 4
354.70 5.8 3
399.46 4.1 2
417.08 122.0 58
419.03 1780.8 851
420.06 220.7 105
437.02 17.1 8
438.29 5.8 3
525.29 19.3 9
526.06 13.9 7
553.70 8.7 4
579.08 867.5 414
580.49 420.2 201
581.14 2091.0 999
582.09 539.9 258
597.13 21.3 10
599.06 418.4 200
600.04 166.7 80
608.04 7.0 3
669.08 16.4 8
701.41 17.1 8
702.15 7.2 3
716.47 20.3 10
719.67 16.0 8
750.18 13.3 6
751.23 6.2 3
752.39 28.6 14
775.37 49.5 24
776.12 76.8 37
777.24 21.3 10
781.73 14.6 7
862.24 397.4 190
863.55 90.1 43
864.45 16.7 8
//
