ACCESSION: MSBNK-Chubu_Univ-UT002217
RECORD_TITLE: Phosphatidylinositol 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.71; 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$NAME: Phosphatidylinositol 16:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H79O13P
CH$EXACT_MASS: 858.52583
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1
CH$IUPAC: InChI=1S/C45H79O13P/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/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY
QAOYQEIOBPZFPB-VHZSRAIHSA-N
SP$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 14.02 min (in paper: 13.8 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$FOCUSED_ION: PRECURSOR_M/Z 857.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0045091000-63725d09c8e0abce23f0
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.06 1 [fa(16:0)-H]- 255.2324052393 -674 C16H31O2-
259.06 1 [fa(20:4)-H-CO2]- 259.2425759951 -703 C19H31-
303.11 1 [fa(20:4)-H]- 303.2324052393 -403 C20H31O2-
553.05 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -411 C25H46O11P-
571.07 1 [lyso_PI(16:0,-)]- 571.288338516 -381 C25H48O12P-
601.03 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -411 C29H46O11P-
619.02 1 [lyso_PI(-,20:4)]- 619.288338516 -432 C29H48O12P-
839.22 1 [PI(16:0,20:4)-H-H2O]- 839.5074394148 -341 C45H76O12P-
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
240.87 721.6 59
242.00 141.6 12
255.06 4412.5 363
256.07 429.7 35
259.06 229.3 19
259.68 19.8 2
296.96 1646.5 135
297.97 252.3 21
301.34 43.7 4
303.11 2656.6 218
304.16 440.1 36
315.01 547.0 45
315.92 48.1 4
390.96 5981.1 492
391.97 905.9 74
409.06 273.2 22
410.10 86.1 7
439.02 976.9 80
439.99 81.9 7
457.16 101.1 8
458.37 61.1 5
459.01 26.3 2
479.11 48.8 4
491.03 47.2 4
497.04 29.5 2
535.22 15.3 1
553.05 12150.1 999
554.04 2151.1 177
571.07 2744.9 226
572.26 572.6 47
601.03 2261.9 186
601.94 402.9 33
619.02 199.0 16
619.98 49.3 4
625.45 44.1 4
695.03 24.7 2
695.72 21.6 2
769.89 30.6 3
775.06 14.2 1
839.22 18.8 2
//
