ACCESSION: MSBNK-Eawag-EQ312905
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 POSITIVE
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 3.4 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$SPLASH: splash10-0a4i-9000000000-8797f8d2776fcdb4b6d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.49
  53.0387 C4H5+ 1 53.0386 2.33
  55.0179 C3H3O+ 1 55.0178 1.07
  55.0543 C4H7+ 1 55.0542 1.33
  57.0699 C4H9+ 1 57.0699 0.58
  59.0492 C3H7O+ 1 59.0491 0.66
  67.0542 C5H7+ 1 67.0542 -0.4
  68.0494 C4H6N+ 1 68.0495 -0.52
  69.0335 C4H5O+ 1 69.0335 0.56
  69.0699 C5H9+ 1 69.0699 -0.24
  79.0542 C6H7+ 1 79.0542 -0.21
  81.0699 C6H9+ 1 81.0699 -0.33
  82.0651 C5H8N+ 1 82.0651 0.17
  83.0491 C5H7O+ 1 83.0491 -0.86
  83.0855 C6H11+ 1 83.0855 0.16
  97.1012 C7H13+ 1 97.1012 -0.07
  107.0854 C8H11+ 1 107.0855 -1
  124.112 C8H14N+ 1 124.1121 -0.85
  142.1228 C8H16NO+ 1 142.1226 1.12
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0023 180123.2 7
  53.0387 992807.4 40
  55.0179 9500114.5 386
  55.0543 24562400.8 999
  57.0699 2680451.6 109
  59.0492 2033617.5 82
  67.0542 265930.2 10
  68.0494 2631681.6 107
  69.0335 916708.8 37
  69.0699 2847903.7 115
  79.0542 999538.5 40
  81.0699 533517.9 21
  82.0651 689915.8 28
  83.0491 213560 8
  83.0855 3298209.3 134
  97.1012 1570727 63
  107.0854 226479.2 9
  124.112 1207869.3 49
  142.1228 481322.7 19
//