ACCESSION: MSBNK-Chubu_Univ-UT001213
RECORD_TITLE: Phosphatidylglyceride 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.11; 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$NAME: Phosphatidylglyceride 18:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C46H77O10P
CH$EXACT_MASS: 820.52544
CH$SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
VGGGUMPTGJTNFQ-QRPORDCISA-N
SP$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 9.35 min (in paper: 9.1 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$FOCUSED_ION: PRECURSOR_M/Z 819.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0093110000-f9d26e32b55f0367eff7
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.19 1 [fa(18:1)-H]- 281.2480553035 -205 C18H33O2-
283.27 1 [fa(22:6)-H-CO2]- 283.2425759951 97 C21H31-
327.23 1 [fa(22:6)-H]- 327.2324052393 -6 C22H31O2-
509.00 1 [lyso_PG(18:1,-)]- 509.2879445855 -564 C24H46O9P-
555.26 1 [lyso_PG(-,22:6)]- 555.2722945213 -21 C28H44O9P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
281.19 381.2 999
282.20 21.0 55
283.27 53.6 140
284.04 4.3 11
305.02 17.8 47
317.41 5.6 15
326.50 6.5 17
327.23 106.0 278
328.09 37.6 99
417.97 19.5 51
460.39 21.3 56
463.14 12.2 32
509.00 32.1 84
510.21 19.4 51
538.03 4.8 13
555.26 5.4 14
731.45 7.6 20
755.40 5.1 13
770.27 11.6 30
784.50 6.5 17
//
