ACCESSION: MSBNK-Eawag-EQ331202
RECORD_TITLE: Gabapentin Related Compound E; LC-ESI-QFT; MS2; CE: 30; 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 3312

CH$NAME: Gabapentin Related Compound E
CH$NAME: 1-(carboxymethyl)cyclohexanecarboxylic acid
CH$NAME: 1-(carboxymethyl)cyclohexane-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₄O₄
CH$EXACT_MASS: 186.08921
CH$SMILES: C1CC[C@@](CC1)(C(=O)O)CC(=O)O
CH$IUPAC: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13)
CH$LINK: CAS 67950-95-2
CH$LINK: PUBCHEM CID:260003
CH$LINK: INCHIKEY SDAXMMUAZRUWNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 228197
CH$LINK: COMPTOX DTXSID50218158

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 141.091
MS$FOCUSED_ION: PRECURSOR_M/Z 187.0965
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0006-2900000000-bc96a738a260240d277a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -2.58
  55.0542 C4H7+ 1 55.0542 -1.03
  67.0542 C5H7+ 1 67.0542 -0.99
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0699 C6H9+ 1 81.0699 0.41
  95.0856 C7H11+ 1 95.0855 0.56
  99.0804 C6H11O+ 1 99.0804 0.09
  101.0598 C5H9O2+ 1 101.0597 1.23
  105.0699 C8H9+ 1 105.0699 0.32
  109.1012 C8H13+ 1 109.1012 0.3
  111.0441 C6H7O2+ 1 111.0441 0.31
  123.0805 C8H11O+ 1 123.0804 0.23
  141.091 C8H13O2+ 1 141.091 0.24
  155.1067 C9H15O2+ 1 155.1067 0.15
  159.1019 C8H15O3+ 1 159.1016 1.76
  169.086 C9H13O3+ 1 169.0859 0.59
  187.0966 C9H15O4+ 1 187.0965 0.67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0384 21376.5 1
  55.0542 36177 1
  67.0542 84997.7 4
  79.0542 462220.1 23
  81.0699 8488854 423
  95.0856 1504057.8 75
  99.0804 180727.8 9
  101.0598 40352.9 2
  105.0699 300089.6 14
  109.1012 182224.1 9
  111.0441 72558.1 3
  123.0805 9800007 488
  141.091 20029348 999
  155.1067 80587.9 4
  159.1019 24793.1 1
  169.086 1778717.8 88
  187.0966 84693.2 4
//