MassBank Record: EQ312952



 Pregabalin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ312952
RECORD_TITLE: Pregabalin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3129

CH$NAME: Pregabalin CH$NAME: (3S)-3-(aminomethyl)-5-methyl-hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H17NO2 CH$EXACT_MASS: 159.12593 CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: KEGG D02716 CH$LINK: PUBCHEM CID:25271887 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N CH$LINK: CHEMSPIDER 4589156 CH$LINK: COMPTOX DTXSID1045950
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 158.1187 MS$FOCUSED_ION: PRECURSOR_M/Z 158.1187 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-0900000000-1a52554257d7f4b1c62e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 82.0299 C4H4NO- 1 82.0298 0.76 130.0172 C7H2N2O- 1 130.0173 -0.39 140.1081 C8H14NO- 1 140.1081 0.09 158.1186 C8H16NO2- 1 158.1187 -0.58 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 82.0299 2331.2 1 130.0172 15162.4 12 140.1081 37557.9 30 158.1186 1215701.7 999 //

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