ACCESSION: MSBNK-Chubu_Univ-UT001477
RECORD_TITLE: Phosphatidylinositol 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.71; Exp: 1
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 13.86 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-0047091000-8519c3ac83212c80a528
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.04 1 [fa(16:0)-H]- 255.2324052393 -753 C16H31O2-
303.05 1 [fa(20:4)-H]- 303.2324052393 -601 C20H31O2-
527.39 1 [lyso_PI(16:0,-)-CO2]- 527.2985092718 174 C24H48O10P-
553.01 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -483 C25H46O11P-
571.15 1 [lyso_PI(16:0,-)]- 571.288338516 -241 C25H48O12P-
601.00 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -461 C29H46O11P-
619.25 1 [lyso_PI(-,20:4)]- 619.288338516 -61 C29H48O12P-
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
240.92 547.0 50
241.79 95.3 9
255.04 4543.9 412
256.10 660.8 60
256.70 56.1 5
258.88 322.5 29
259.95 53.1 5
278.90 32.9 3
284.86 46.0 4
296.84 2501.3 227
298.12 83.9 8
301.06 47.9 4
303.05 2604.7 236
304.17 415.9 38
315.00 601.9 55
390.99 8635.3 783
391.93 666.9 60
409.10 512.2 46
438.92 838.4 76
439.95 190.5 17
441.21 51.0 5
457.34 69.2 6
462.12 19.0 2
479.94 21.0 2
497.10 53.1 5
497.74 32.4 3
527.39 49.8 5
553.01 11015.9 999
554.08 2207.6 200
571.15 2684.4 243
572.18 431.1 39
601.00 2127.2 193
601.94 379.4 34
619.25 162.0 15
620.08 163.9 15
695.80 145.7 13
770.09 107.2 10
772.11 33.8 3
//
