ACCESSION: MSBNK-Chubu_Univ-UT002685
RECORD_TITLE: Phosphatidylglyceride 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.69; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylglyceride 18:1-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C44H75O10P
CH$EXACT_MASS: 794.50979
CH$SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCC(O)CO
CH$IUPAC: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41-42,45-46H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY
QBXWEUHSBYVVIQ-XKMJRSRDSA-N
SP$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 7.69 min (in paper: 7.7 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$FOCUSED_ION: PRECURSOR_M/Z 793.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0f89-0096010200-909324d990a93605cb36
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.34 1 [fa(20:5)-H-CO2]- 257.2269259309 440 C19H29-
281.06 1 [fa(18:1)-H]- 281.2480553035 -668 C18H33O2-
301.18 1 [fa(20:5)-H]- 301.2167551751 -121 C20H29O2-
491.11 1 [lyso_PG(18:1,-)-H2O]- 491.2773798992 -340 C24H44O8P-
511.03 1 [lyso_PG(-,20:5)-H2O]- 511.2460797708 -422 C26H40O8P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
257.34 14.0 83
281.06 168.6 999
281.99 25.5 151
301.18 48.1 285
302.13 30.3 180
303.21 52.5 311
369.97 9.5 56
491.11 6.1 36
511.03 26.9 159
538.02 9.0 53
656.75 7.3 43
690.49 6.7 40
695.38 7.8 46
703.75 9.6 57
707.32 17.4 103
731.00 19.9 118
776.22 12.9 76
//
