ACCESSION: MSBNK-Chubu_Univ-UT001979
RECORD_TITLE: Phosphatidylinositol 18:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.32; 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$NAME: Phosphatidylinositol 18:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H81O13P
CH$EXACT_MASS: 860.54148
CH$SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O
CH$IUPAC: InChI=1S/C45H81O13P/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/h22,24,27-30,37,40-45,48-52H,3-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY
YWXCZYNZOLHDAW-RFSLHEDBSA-N
SP$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 14.19 min (in paper: 14.3 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$FOCUSED_ION: PRECURSOR_M/Z 859.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00pi-0060490000-13a4df229b826349038d
PK$ANNOTATION: m/z num type mass error(ppm) formula
279.07 1 [fa(18:2)-H]- 279.2324052393 -581 C18H31O2-
281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
553.38 1 [lyso_PI(18:1,-)-CO2]- 553.314159336 119 C26H50O10P-
577.10 1 [lyso_PI(-,18:2)-H2O]- 577.2777738297 -307 C27H46O11P-
595.11 1 [lyso_PI(-,18:2)]- 595.288338516 -299 C27H48O12P-
597.12 1 [lyso_PI(18:1,-)]- 597.3039885802 -307 C27H50O12P-
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
240.84 34.3 20
255.31 27.2 16
256.21 5.4 3
258.82 14.1 8
279.07 315.5 186
280.09 31.2 18
281.11 1208.4 711
282.03 208.5 123
296.86 206.3 121
297.95 20.8 12
299.09 9.7 6
314.61 13.4 8
315.24 23.5 14
315.95 5.8 3
316.92 17.0 10
391.16 33.6 20
392.00 6.3 4
393.19 29.0 17
415.19 184.5 109
417.03 1081.3 637
418.05 140.5 83
439.11 24.7 15
443.04 17.3 10
505.15 14.1 8
523.12 10.6 6
553.38 19.6 12
554.11 87.5 52
554.98 40.0 24
571.90 8.3 5
572.67 9.7 6
577.10 281.3 166
578.94 1696.8 999
580.11 388.5 229
595.11 8.3 5
597.12 180.2 106
598.04 72.0 42
697.21 13.0 8
698.20 14.8 9
748.26 13.7 8
749.37 7.5 4
767.14 8.4 5
769.39 23.1 14
//
