ACCESSION: MSBNK-Chubu_Univ-UT002938
RECORD_TITLE: Phosphatidylglyceride 17:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 6.47; 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$NAME: Phosphatidylglyceride 17:0-18:1
CH$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$SAMPLE: brain
AC$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 6.47 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-0096032300-c5cef2051dbb28f3d9ef
PK$ANNOTATION: m/z num type mass error(ppm) formula
279.07 1 [fa(18:2)-H]- 279.2324052393 -581 C18H31O2-
283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31-
327.04 1 [fa(22:6)-H]- 327.2324052393 -587 C22H31O2-
463.20 1 [lyso_PG(18:2,-)-CO2]- 463.2824652771 -177 C23H44O7P-
555.21 1 [lyso_PG(-,22:6)]- 555.2722945213 -111 C28H44O9P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
248.92 7.9 75
279.07 104.7 999
280.26 30.5 291
283.13 33.3 318
303.10 52.4 500
327.04 58.2 555
327.97 18.6 177
463.20 10.6 101
508.27 7.2 69
530.85 13.2 126
536.93 15.7 150
538.07 5.0 48
550.63 7.9 75
555.21 11.3 108
556.08 7.4 71
638.61 7.8 74
641.31 4.4 42
675.23 23.5 224
693.04 5.0 48
719.23 6.7 64
729.07 15.5 148
734.33 12.0 114
735.90 11.5 110
742.92 17.1 163
798.76 4.4 42
//
