ACCESSION: MSBNK-Eawag-EQ312955
RECORD_TITLE: Pregabalin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-605dc241ffd3a07a9220
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0298 C4H4NO- 1 82.0298 -0.46
  130.0174 C7H2N2O- 1 130.0173 0.91
  140.1082 C8H14NO- 1 140.1081 0.66
  158.1187 C8H16NO2- 1 158.1187 0.11
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  82.0298 1119.9 85
  130.0174 896 68
  140.1082 4440.6 338
  158.1187 13089.6 999
//