ACCESSION: MSBNK-Chubu_Univ-UT002226
RECORD_TITLE: Phosphatidylinositol 18:1-18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.82; 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$NAME: Phosphatidylinositol 18:1-18:0
CH$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 27.75 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-0060490100-e4f6b8db1a7b17031fe1
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.13 1 [fa(18:1)-H]- 281.2480553035 -419 C18H33O2-
283.16 1 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2-
553.11 1 [lyso_PI(18:1,-)-CO2]- 553.314159336 -368 C26H50O10P-
579.17 1 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -212 C27H48O11P-
581.09 1 [lyso_PI(-,18:0)-H2O]- 581.3090739581 -376 C27H50O11P-
597.11 1 [lyso_PI(18:1,-)]- 597.3039885802 -324 C27H50O12P-
599.06 1 [lyso_PI(-,18:0)]- 599.3196386444 -432 C27H52O12P-
863.37 1 [PI(18:1,18:0)-H]- 863.5649542937 -225 C45H84O13P-
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
241.87 8.0 13
258.95 7.2 11
281.13 61.7 97
282.14 28.6 45
283.16 590.0 931
284.03 104.0 164
296.97 85.4 135
297.81 21.6 34
315.07 13.2 21
356.45 17.0 27
391.30 13.2 21
416.84 62.6 99
418.96 442.5 698
420.00 34.4 54
437.03 24.2 38
456.88 15.4 24
524.25 16.0 25
542.01 6.7 11
553.11 66.3 105
554.20 13.6 21
579.17 243.6 385
579.92 17.7 28
581.09 632.9 999
582.11 163.5 258
582.86 8.3 13
597.11 15.3 24
598.33 14.2 22
599.06 85.5 135
599.87 5.5 9
607.35 20.4 32
608.45 13.9 22
635.31 37.0 58
700.86 6.1 10
702.24 8.9 14
751.14 25.2 40
751.96 12.7 20
753.34 11.8 19
766.21 27.3 43
776.14 103.9 164
777.44 37.1 59
781.75 7.8 12
789.21 22.6 36
843.61 8.6 14
862.45 10.8 17
863.37 18.7 30
//
