ACCESSION: MSBNK-Eawag-EQ312901
RECORD_TITLE: Pregabalin; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0006-8900000000-385584fca9e88b90a95b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.43
  55.0543 C4H7+ 1 55.0542 1.51
  57.0699 C4H9+ 1 57.0699 1.28
  59.0492 C3H7O+ 1 59.0491 0.66
  67.0543 C5H7+ 1 67.0542 0.5
  68.0494 C4H6N+ 1 68.0495 -0.82
  69.0335 C4H5O+ 1 69.0335 -0.45
  69.0698 C5H9+ 1 69.0699 -0.53
  79.0542 C6H7+ 1 79.0542 -0.21
  81.0699 C6H9+ 1 81.0699 -0.33
  83.0855 C6H11+ 1 83.0855 0.16
  97.1013 C7H13+ 1 97.1012 0.86
  107.0855 C8H11+ 1 107.0855 -0.62
  124.1121 C8H14N+ 1 124.1121 -0.05
  125.0961 C8H13O+ 1 125.0961 -0.09
  142.1228 C8H16NO+ 1 142.1226 0.98
  143.1068 C8H15O2+ 1 143.1067 0.87
  160.1332 C8H18NO2+ 1 160.1332 0.15
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0179 2240553.9 195
  55.0543 4374343.1 381
  57.0699 591288.5 51
  59.0492 751216.1 65
  67.0543 169723.6 14
  68.0494 761981.5 66
  69.0335 574386.2 50
  69.0698 806622.9 70
  79.0542 136604.1 11
  81.0699 170026.9 14
  83.0855 4910789.7 428
  97.1013 5278301 460
  107.0855 687030.4 59
  124.1121 1722957.8 150
  125.0961 2048616.5 178
  142.1228 11443325.2 999
  143.1068 1922392.8 167
  160.1332 3104592.3 271
//