ACCESSION: MSBNK-Chubu_Univ-UT002216
RECORD_TITLE: Phosphatidylinositol 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.21; 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$NAME: Phosphatidylinositol 16:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H81O13P
CH$EXACT_MASS: 860.54148
CH$SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCCCCCCCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1
CH$IUPAC: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY
TYVNWAWTRSCTFD-PSOMHJJNSA-N
SP$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 16.30 min (in paper: 16.2 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$FOCUSED_ION: PRECURSOR_M/Z 859.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udl-0049474200-cfed7091061e5aab4a43
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.12 1 [fa(16:0)-H]- 255.2324052393 -439 C16H31O2-
305.18 1 [fa(20:3)-H]- 305.2480553035 -222 C20H33O2-
553.16 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -212 C25H46O11P-
571.27 1 [lyso_PI(16:0,-)]- 571.288338516 -31 C25H48O12P-
603.08 1 [lyso_PI(-,20:3)-H2O]- 603.2934238939 -353 C29H48O11P-
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
240.99 18.5 75
255.12 82.9 337
256.40 20.9 85
258.88 11.8 48
260.94 3.3 13
296.88 32.1 130
297.87 5.0 20
304.08 19.6 80
305.18 15.8 64
305.97 13.3 54
306.92 15.2 62
390.96 246.0 999
391.66 7.1 29
392.29 9.0 37
409.24 5.2 21
439.94 6.7 27
440.83 80.3 326
442.54 5.0 20
444.34 23.3 95
445.33 18.9 77
463.23 9.6 39
478.60 11.2 45
553.16 162.8 661
554.03 60.6 246
571.27 30.2 123
603.08 119.6 486
604.09 24.9 101
653.94 16.0 65
772.04 45.5 185
776.77 9.2 37
777.53 5.0 20
785.30 12.9 52
799.24 17.6 71
//
