ACCESSION: MSBNK-Chubu_Univ-UT002690
RECORD_TITLE: Phosphatidylglyceride 18:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 6.38; 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$NAME: Phosphatidylglyceride 18:2-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C46H75O10P
CH$EXACT_MASS: 818.50979
CH$SMILES: C(=CCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCC(CO)O)(O)=O)=O)CCCCCCCCCC
CH$IUPAC: InChI=1S/C46H75O10P/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/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
QVDNNCVPBKNHNS-XPMHQQHXSA-N
SP$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 6.28 min (in paper: 6.4 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$FOCUSED_ION: PRECURSOR_M/Z 817.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0095010000-32544e67700885b28baf
PK$ANNOTATION: m/z num type mass error(ppm) formula
279.15 1 [fa(18:2)-H]- 279.2324052393 -294 C18H31O2-
283.16 1 [fa(22:6)-H-CO2]- 283.2425759951 -291 C21H31-
327.07 1 [fa(22:6)-H]- 327.2324052393 -495 C22H31O2-
489.35 1 [lyso_PG(18:2,-)-H2O]- 489.261729835 180 C24H42O8P-
537.03 1 [lyso_PG(-,22:6)-H2O]- 537.261729835 -430 C28H42O8P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
244.94 7.2 10
279.15 736.3 999
280.07 47.6 65
283.16 165.0 224
284.01 29.4 40
327.07 435.2 590
328.08 147.6 200
329.17 4.9 7
415.29 12.2 17
433.37 21.8 30
462.96 12.2 17
483.27 9.4 13
489.35 18.2 25
506.93 39.4 53
533.08 10.0 14
537.03 43.6 59
538.34 6.1 8
599.16 12.0 16
612.68 6.6 9
731.23 18.1 25
757.23 13.5 18
//
