ACCESSION: MSBNK-Chubu_Univ-UT001233
RECORD_TITLE: Phosphatidylinositol 18:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.67; 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$NAME: Phosphatidylinositol 18:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C47H81O13P
CH$EXACT_MASS: 884.54148
CH$SMILES: C(C=CCC=CCC=CCC=CCCC)C=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O
CH$IUPAC: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(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)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: INCHIKEY
CZXYESCYMAKGKD-BRWUPIELSA-N
SP$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 16.47 min (in paper: 16.7 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$FOCUSED_ION: PRECURSOR_M/Z 883.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0061490000-76bff25e0ce4d9a6700f
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.30 1 [fa(20:5)-H-CO2]- 257.2269259309 284 C19H29-
283.13 1 [fa(18:0)-H]- 283.2637053677 -471 C18H35O2-
301.28 1 [fa(20:5)-H]- 301.2167551751 210 C20H29O2-
581.08 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -393 C27H50O11P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
256.69 16.5 25
257.30 21.5 32
258.10 7.0 11
283.13 493.1 744
284.31 44.4 67
296.86 89.2 135
297.99 33.6 51
301.28 97.5 147
301.92 33.9 51
419.11 398.0 601
420.14 58.4 88
437.13 21.9 33
489.13 6.4 10
578.91 24.3 37
581.08 661.7 999
582.12 177.5 268
598.95 175.7 265
600.00 64.1 97
721.24 30.0 45
777.05 11.5 17
793.50 12.6 19
795.98 7.6 11
//