ACCESSION: MSBNK-Eawag-EQ312904
RECORD_TITLE: Pregabalin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4i-9100000000-5283d02d98611a8c2c38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.76
  55.0179 C3H3O+ 1 55.0178 1.43
  55.0543 C4H7+ 1 55.0542 1.15
  57.0699 C4H9+ 1 57.0699 0.58
  59.0492 C3H7O+ 1 59.0491 0.32
  67.0542 C5H7+ 1 67.0542 0.05
  68.0494 C4H6N+ 1 68.0495 -0.38
  69.0335 C4H5O+ 1 69.0335 -0.16
  69.0699 C5H9+ 1 69.0699 -0.39
  79.0542 C6H7+ 1 79.0542 -0.21
  81.0698 C6H9+ 1 81.0699 -1.07
  82.0652 C5H8N+ 1 82.0651 0.42
  83.0855 C6H11+ 1 83.0855 0.16
  97.1012 C7H13+ 1 97.1012 0.03
  107.0854 C8H11+ 1 107.0855 -0.81
  124.1121 C8H14N+ 1 124.1121 -0.13
  125.0959 C8H13O+ 1 125.0961 -1.37
  142.1228 C8H16NO+ 1 142.1226 0.98
  143.1069 C8H15O2+ 1 143.1067 1.84
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0387 1159366 56
  55.0179 7608892.3 369
  55.0543 20564273.8 999
  57.0699 2433907.7 118
  59.0492 1484615.8 72
  67.0542 567826.8 27
  68.0494 2436791.7 118
  69.0335 1310366.5 63
  69.0699 2754607.2 133
  79.0542 723152.6 35
  81.0698 661453.8 32
  82.0652 699020.1 33
  83.0855 5671433.2 275
  97.1012 4815678.2 233
  107.0854 903333.1 43
  124.1121 2382447.2 115
  125.0959 982953.6 47
  142.1228 2153650.9 104
  143.1069 143094.7 6
//