MassBank Record: MSBNK-Chubu_Univ-UT001953
ACCESSION: MSBNK-Chubu_Univ-UT001953
RECORD_TITLE: Phosphatidylglyceride 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.69; Exp: 2
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 7.64 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: splash10-0f89-0095110000-dadb2812c47d7b2ab19c
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.21 1 [fa(20:5)-H-CO2]- 257.2269259309 -65 C19H29-
281.04 1 [fa(18:1)-H]- 281.2480553035 -739 C18H33O2-
301.12 1 [fa(20:5)-H]- 301.2167551751 -320 C20H29O2-
529.29 1 [lyso_PG(-,20:5)]- 529.2566444571 63 C26H42O9P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
257.21 20.8 430
278.99 15.7 325
281.04 48.3 999
283.31 7.1 147
301.12 40.8 844
301.76 10.5 217
415.03 12.2 252
492.20 4.3 89
529.29 5.4 112
555.20 4.9 101
560.31 9.0 186
//