ACCESSION: MSBNK-Eawag-EQ312906
RECORD_TITLE: Pregabalin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-a9ddfcf2032ffc9f53ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.92
  53.0386 C4H5+ 1 53.0386 1.38
  55.0179 C3H3O+ 1 55.0178 0.89
  55.0543 C4H7+ 1 55.0542 0.97
  57.0699 C4H9+ 1 57.0699 0.23
  59.0491 C3H7O+ 1 59.0491 -0.19
  67.0542 C5H7+ 1 67.0542 -0.84
  68.0494 C4H6N+ 1 68.0495 -0.38
  69.0335 C4H5O+ 1 69.0335 -0.6
  69.0698 C5H9+ 1 69.0699 -0.82
  79.0541 C6H7+ 1 79.0542 -1.35
  81.0699 C6H9+ 1 81.0699 -0.08
  82.065 C5H8N+ 1 82.0651 -1.29
  83.049 C5H7O+ 1 83.0491 -1.34
  83.0855 C6H11+ 1 83.0855 -0.8
  97.101 C7H13+ 1 97.1012 -1.41
  124.1123 C8H14N+ 1 124.1121 1.56
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0022 252045.8 10
  53.0386 994628.3 42
  55.0179 8481781.1 362
  55.0543 23367765.4 999
  57.0699 2324006 99
  59.0491 1654663.9 70
  67.0542 150235 6
  68.0494 1846768.6 78
  69.0335 485595 20
  69.0698 2301310.5 98
  79.0541 699972.8 29
  81.0699 271422.2 11
  82.065 507488.8 21
  83.049 184200 7
  83.0855 1536123.8 65
  97.101 290068.8 12
  124.1123 177573.9 7
//