ACCESSION: MSBNK-Chubu_Univ-UT002225
RECORD_TITLE: Phosphatidylinositol 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 18.66; 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$NAME: Phosphatidylinositol 18:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H83O13P
CH$EXACT_MASS: 910.55713
CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C49H83O13P/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/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,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
DJVOKHFQPGWUPK-CONVNOKZSA-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$CHROMATOGRAPHY: RETENTION_TIME 18.56 min (in paper: 18.7 min)
AC$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 909.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0050391000-4854df7bdf5e784088ab
PK$ANNOTATION: m/z num type mass error(ppm) formula
282.95 1 [fa(22:6)-H-CO2]- 283.2425759951 -1032 C21H31-
327.22 1 [fa(22:6)-H]- 327.2324052393 -37 C22H31O2-
581.04 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -462 C27H50O11P-
599.16 2 [lyso_PI(-,22:6)-CO2]- 599.2985092718 -230 C30H48O10P-
599.16 2 [lyso_PI(18:0,-)]- 599.3196386444 -265 C27H52O12P-
624.98 1 [lyso_PI(-,22:6)-H2O]- 625.2777738297 -475 C31H46O11P-
643.37 1 [lyso_PI(-,22:6)]- 643.288338516 127 C31H48O12P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
258.97 10.1 15
282.95 483.1 721
283.95 17.5 26
297.02 106.6 159
314.87 33.4 50
327.22 70.8 106
419.15 357.2 533
420.16 26.7 40
437.33 27.3 41
463.00 8.3 12
524.89 10.5 16
562.12 13.3 20
581.04 669.1 999
582.05 85.8 128
599.16 198.1 296
600.17 48.7 73
604.14 8.2 12
624.98 110.0 164
626.33 8.5 13
643.37 21.4 32
748.23 4.9 7
750.32 14.1 21
766.31 14.1 21
822.88 4.9 7
//
