ACCESSION: MSBNK-Eawag-EQ312903
RECORD_TITLE: Pregabalin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4i-9200000000-5f291c943a1d1ae214ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.33
  55.0179 C3H3O+ 1 55.0178 1.25
  55.0543 C4H7+ 1 55.0542 1.15
  57.0699 C4H9+ 1 57.0699 0.58
  59.0492 C3H7O+ 1 59.0491 0.49
  67.0542 C5H7+ 1 67.0542 -0.7
  68.0495 C4H6N+ 1 68.0495 0.36
  69.0335 C4H5O+ 1 69.0335 0.42
  69.0699 C5H9+ 1 69.0699 -0.39
  79.0542 C6H7+ 1 79.0542 -0.34
  81.0698 C6H9+ 1 81.0699 -0.95
  82.0651 C5H8N+ 1 82.0651 -0.68
  83.0855 C6H11+ 1 83.0855 0.28
  97.1012 C7H13+ 1 97.1012 0.14
  107.0856 C8H11+ 1 107.0855 0.5
  124.1121 C8H14N+ 1 124.1121 0.52
  125.0961 C8H13O+ 1 125.0961 0.15
  142.1227 C8H16NO+ 1 142.1226 0.63
  143.1067 C8H15O2+ 1 143.1067 0.1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0387 870540 68
  55.0179 5570816.4 438
  55.0543 12684397.4 999
  57.0699 1287195.7 101
  59.0492 1539184.9 121
  67.0542 151653.5 11
  68.0495 2005409.6 157
  69.0335 1015031.3 79
  69.0699 1783302.7 140
  79.0542 313989.6 24
  81.0698 283071.8 22
  82.0651 547853.1 43
  83.0855 6356069.5 500
  97.1012 6822735.2 537
  107.0856 928438.1 73
  124.1121 2651615.6 208
  125.0961 1517983 119
  142.1227 4524096.7 356
  143.1067 234621.1 18
//