ACCESSION: MSBNK-Chubu_Univ-UT002701
RECORD_TITLE: Phosphatidylinositol 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.45; Exp: 3
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$CHROMATOGRAPHY: RETENTION_TIME 12.70 min (in paper: 12.5 min)
AC$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$SPLASH: splash10-0udl-0036191000-c1dee970d4dbe6539edc
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2-
283.31 1 [fa(22:6)-H-CO2]- 283.2425759951 238 C21H31-
327.12 1 [fa(22:6)-H]- 327.2324052393 -343 C22H31O2-
553.00 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -501 C25H46O11P-
571.12 1 [lyso_PI(16:0,-)]- 571.288338516 -294 C25H48O12P-
643.04 1 [lyso_PI(-,22:6)]- 643.288338516 -385 C31H48O12P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
255.08 260.8 498
282.68 8.6 16
283.31 14.6 28
296.90 61.4 117
314.92 48.6 93
327.12 84.8 162
390.91 457.4 873
391.79 18.5 35
408.82 16.8 32
462.93 39.3 75
464.19 21.8 42
464.85 9.5 18
466.10 5.0 10
478.76 14.0 27
553.00 523.5 999
554.07 83.7 160
571.12 202.5 386
624.95 48.4 92
626.00 8.9 17
643.04 55.1 105
794.31 42.6 81
//
