MassBank Record: MSBNK-Chubu_Univ-UT002684
ACCESSION: MSBNK-Chubu_Univ-UT002684
RECORD_TITLE: Phosphatidylglyceride 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.09; 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$NAME: Phosphatidylglyceride 18:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C44H77O10P
CH$EXACT_MASS: 796.52544
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO)=O
CH$IUPAC: InChI=1S/C44H77O10P/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/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY
ITIOHRDVKOPUBF-MOYSMJPMSA-N
SP$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 10.03 min (in paper: 10.1 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$FOCUSED_ION: PRECURSOR_M/Z 795.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0f89-0095020400-715adf190471617fc529
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.18 1 [fa(20:4)-H-CO2]- 259.2425759951 -240 C19H31-
281.17 1 [fa(18:1)-H]- 281.2480553035 -277 C18H33O2-
303.14 1 [fa(20:4)-H]- 303.2324052393 -304 C20H31O2-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
259.18 29.7 138
281.17 215.3 999
282.18 29.8 138
303.14 128.5 596
304.18 44.4 206
332.26 9.5 44
457.18 9.5 44
530.89 8.9 41
531.98 13.4 62
532.69 14.6 68
594.81 29.9 139
713.49 28.2 131
730.67 78.6 365
735.67 14.1 65
737.45 6.6 31
//