ACCESSION: MSBNK-Eawag-EQ312902
RECORD_TITLE: Pregabalin; LC-ESI-QFT; MS2; CE: 30; 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 POSITIVE
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 3.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 160.1332
MS$FOCUSED_ION: PRECURSOR_M/Z 160.1332
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$SPLASH: splash10-0006-9800000000-a1c6718b087b06101b8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.43
  55.0543 C4H7+ 1 55.0542 1.33
  57.0699 C4H9+ 1 57.0699 0.93
  59.0492 C3H7O+ 1 59.0491 0.32
  68.0494 C4H6N+ 1 68.0495 -0.38
  69.0335 C4H5O+ 1 69.0335 -0.31
  69.0698 C5H9+ 1 69.0699 -1.4
  79.0541 C6H7+ 1 79.0542 -1.22
  81.0697 C6H9+ 1 81.0699 -1.81
  83.0855 C6H11+ 1 83.0855 0.16
  97.1012 C7H13+ 1 97.1012 0.34
  107.0855 C8H11+ 1 107.0855 -0.34
  124.1121 C8H14N+ 1 124.1121 0.03
  125.0961 C8H13O+ 1 125.0961 -0.17
  142.1228 C8H16NO+ 1 142.1226 0.84
  143.1068 C8H15O2+ 1 143.1067 0.87
  160.1332 C8H18NO2+ 1 160.1332 -0.1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0179 1712170.5 163
  55.0543 4225810 404
  57.0699 264333.7 25
  59.0492 527938.5 50
  68.0494 685375.7 65
  69.0335 674714.9 64
  69.0698 658633.4 62
  79.0541 205427.8 19
  81.0697 184968 17
  83.0855 5881531.5 562
  97.1012 5570844.2 532
  107.0855 720147.3 68
  124.1121 1638695.1 156
  125.0961 1993654.3 190
  142.1228 10449321.5 999
  143.1068 1863303.3 178
  160.1332 3166919.1 302
//