ACCESSION: MSBNK-Chubu_Univ-UT002223
RECORD_TITLE: Phosphatidylinositol 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.31; 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$NAME: Phosphatidylinositol 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C47H83O13P
CH$EXACT_MASS: 886.55713
CH$SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)CC
CH$IUPAC: InChI=1S/C47H83O13P/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/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: INCHIKEY
QTBZDDLLDFZGQX-KVUJAYRISA-N
SP$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 20.51 min (in paper: 20.3 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$FOCUSED_ION: PRECURSOR_M/Z 885.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0051591000-b8fd4ae2e4374eed7e41
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.03 1 [fa(20:4)-H-CO2]- 259.2425759951 -819 C19H31-
283.08 1 [fa(18:0)-H]- 283.2637053677 -648 C18H35O2-
303.00 1 [fa(20:4)-H]- 303.2324052393 -765 C20H31O2-
581.08 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -393 C27H50O11P-
599.13 1 [lyso_PI(18:0,-)]- 599.3196386444 -315 C27H52O12P-
601.50 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 370 C29H46O11P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
259.03 494.2 10
283.08 33249.7 644
284.32 2156.3 42
296.98 8067.5 156
297.98 209.8 4
303.00 9608.5 186
303.87 295.4 6
304.54 729.6 14
314.42 253.6 5
315.11 464.6 9
315.74 120.2 2
419.01 34273.2 664
420.09 3831.1 74
437.15 1472.5 29
438.40 893.5 17
439.07 3164.0 61
440.12 408.2 8
544.76 140.9 3
581.08 51543.0 999
582.13 6032.5 117
599.13 12799.0 248
600.87 11285.8 219
601.50 885.0 17
602.18 1724.3 33
618.90 677.0 13
619.99 433.4 8
723.25 246.4 5
//
