ACCESSION: MSBNK-Chubu_Univ-UT001227
RECORD_TITLE: Phosphatidylinositol 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.45; 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$NAME: Phosphatidylinositol 16:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C47H79O13P
CH$EXACT_MASS: 882.52583
CH$SMILES: C(CC=CCC=CCC=CCC=CCC=CCC)=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O
CH$IUPAC: InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(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)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: CAS
156473-43-7
CH$LINK: INCHIKEY
FPHAZHKZJQOPBU-BXVYXOBNSA-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: liver
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$CHROMATOGRAPHY: RETENTION_TIME 12.69 min (in paper: 12.5 min)
AC$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 881.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0022091000-07d0186ef9d9bdaa0b25
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.12 1 [fa(16:0)-H]- 255.2324052393 -439 C16H31O2-
283.33 1 [fa(22:6)-H-CO2]- 283.2425759951 309 C21H31-
327.28 1 [fa(22:6)-H]- 327.2324052393 145 C22H31O2-
553.13 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -266 C25H46O11P-
625.03 1 [lyso_PI(-,22:6)-H2O]- 625.2777738297 -395 C31H46O11P-
643.22 1 [lyso_PI(-,22:6)]- 643.288338516 -105 C31H48O12P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
255.12 197.1 222
256.13 11.3 13
283.33 36.5 41
296.88 108.4 122
316.02 9.8 11
327.28 40.2 45
328.14 7.0 8
391.01 300.5 339
392.15 39.1 44
409.36 13.7 15
450.21 14.8 17
462.93 63.0 71
463.97 33.8 38
553.13 885.6 999
554.12 44.0 50
570.94 256.5 289
572.11 26.8 30
625.03 136.1 154
626.04 17.9 20
643.22 29.4 33
793.82 16.1 18
794.66 12.0 14
845.12 9.2 10
//
