ACCESSION: MSBNK-Chubu_Univ-UT001239
RECORD_TITLE: Phosphatidylinositol 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.33; 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$NAME: Phosphatidylinositol 18:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C47H81O13P
CH$EXACT_MASS: 884.54148
CH$SMILES: C(CCC(=O)OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=CCC=CCC=CCC=CCCCCCC
CH$IUPAC: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: INCHIKEY
PKDRPGXTELXGGN-RXMKVQODSA-N
SP$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 13.44 min (in paper: 13.3 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$FOCUSED_ION: PRECURSOR_M/Z 883.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00pi-0051591000-df94db997163bd2362d9
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.10 1 [fa(20:4)-H-CO2]- 259.2425759951 -549 C19H31-
281.06 1 [fa(18:1)-H]- 281.2480553035 -668 C18H33O2-
303.10 1 [fa(20:4)-H]- 303.2324052393 -436 C20H31O2-
579.02 1 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -471 C27H48O11P-
597.07 1 [lyso_PI(18:1,-)]- 597.3039885802 -391 C27H50O12P-
601.02 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -428 C29H46O11P-
619.23 1 [lyso_PI(-,20:4)]- 619.288338516 -93 C29H48O12P-
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
256.96 7.6 2
259.10 101.7 28
259.94 14.4 4
281.06 2321.2 640
282.11 125.8 35
296.94 587.4 162
297.96 26.6 7
300.88 7.6 2
303.10 697.8 192
304.09 89.0 25
314.84 183.5 51
417.06 2140.5 590
418.15 195.2 54
435.09 65.5 18
439.02 311.6 86
440.48 14.0 4
457.10 19.3 5
511.74 16.0 4
523.35 27.2 7
524.41 10.0 3
579.02 3625.1 999
580.22 311.4 86
597.07 852.1 235
598.10 45.1 12
601.02 790.0 218
601.93 30.1 8
619.23 64.0 18
721.15 38.9 11
722.37 26.7 7
//
