ACCESSION: MSBNK-Chubu_Univ-UT002709
RECORD_TITLE: Phosphatidylinositol 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.76; 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$NAME: Phosphatidylinositol 18:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H85O13P
CH$EXACT_MASS: 912.57278
CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: CAS
106140-18-5
CH$LINK: INCHIKEY
MQRZIONTIPBTLX-SGZUTDQTSA-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$CHROMATOGRAPHY: RETENTION_TIME 20.51 min (in paper: 20.8 min)
AC$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 911.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0061592000-76c7a345cae0370cee2b
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.01 1 [fa(18:0)-H]- 283.2637053677 -895 C18H35O2-
285.25 1 [fa(22:5)-H-CO2]- 285.2582260593 -28 C21H33-
329.18 1 [fa(22:5)-H]- 329.2480553035 -206 C22H33O2-
581.02 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -496 C27H50O11P-
599.28 1 [lyso_PI(18:0,-)]- 599.3196386444 -65 C27H52O12P-
627.22 1 [lyso_PI(-,22:5)-H2O]- 627.2934238939 -116 C31H48O11P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
283.01 332.5 758
284.15 12.3 28
285.25 14.1 32
296.84 42.0 96
297.69 10.1 23
310.44 14.6 33
314.99 10.9 25
329.18 57.4 131
330.29 26.1 60
419.08 257.4 587
420.24 43.8 100
437.17 27.2 62
465.08 50.6 115
580.39 25.2 57
581.02 438.1 999
581.94 38.0 87
599.28 70.2 160
600.04 30.4 69
625.12 10.1 23
627.22 84.9 194
644.79 10.7 24
//
