ACCESSION: MSBNK-Chubu_Univ-UT001237
RECORD_TITLE: Phosphatidylinositol 18:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.32; 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$NAME: Phosphatidylinositol 18:1-18:2
CH$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 14.21 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: splash10-0059-0070490000-9cc3aca682c470d992bc
PK$ANNOTATION: m/z num type mass error(ppm) formula
279.09 1 [fa(18:2)-H]- 279.2324052393 -509 C18H31O2-
281.06 1 [fa(18:1)-H]- 281.2480553035 -668 C18H33O2-
553.16 1 [lyso_PI(18:1,-)-CO2]- 553.314159336 -278 C26H50O10P-
577.11 1 [lyso_PI(-,18:2)-H2O]- 577.2777738297 -290 C27H46O11P-
579.13 1 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -281 C27H48O11P-
595.14 1 [lyso_PI(-,18:2)]- 595.288338516 -248 C27H48O12P-
597.20 1 [lyso_PI(18:1,-)]- 597.3039885802 -173 C27H50O12P-
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
240.86 85.7 62
255.11 13.0 9
255.95 9.1 7
259.03 39.2 28
279.09 327.2 235
281.06 1335.4 960
282.19 286.9 206
296.97 278.7 200
297.85 13.7 10
304.27 33.0 24
315.00 42.2 30
327.25 7.4 5
391.01 16.0 12
392.08 16.6 12
393.10 10.8 8
415.05 115.2 83
417.01 1040.5 748
418.05 125.3 90
434.99 30.5 22
481.24 7.4 5
523.60 6.8 5
553.16 17.2 12
553.92 12.9 9
554.99 37.2 27
577.11 273.2 196
578.37 233.3 168
579.13 1389.4 999
580.03 320.1 230
580.68 2.2 2
595.14 78.5 56
597.20 312.5 225
598.17 63.8 46
695.23 5.9 4
696.27 8.0 6
749.24 8.0 6
767.12 10.8 8
783.59 30.4 22
785.01 11.8 8
838.97 8.0 6
849.83 21.2 15
//
