ACCESSION: MSBNK-Chubu_Univ-UT001211
RECORD_TITLE: Phosphatidylglyceride 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.69; Exp: 1
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: splash10-0f89-0093010200-9ae07ccee3f82b33c889
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.15 1 [fa(20:5)-H-CO2]- 257.2269259309 -298 C19H29-
281.17 1 [fa(18:1)-H]- 281.2480553035 -277 C18H33O2-
301.13 1 [fa(20:5)-H]- 301.2167551751 -287 C20H29O2-
509.46 1 [lyso_PG(18:1,-)]- 509.2879445855 338 C24H46O9P-
529.13 1 [lyso_PG(-,20:5)]- 529.2566444571 -238 C26H42O9P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
255.16 16.5 113
257.15 15.0 103
279.50 10.9 75
281.17 145.3 999
282.06 10.8 74
283.34 12.0 83
301.13 77.5 533
302.98 5.2 36
419.31 9.2 63
438.87 13.0 89
509.46 14.1 97
512.81 14.8 102
529.13 11.4 78
704.97 10.8 74
720.02 17.1 118
732.16 13.1 90
741.55 8.7 60
//
