ACCESSION: MSBNK-Eawag-EQ331204
RECORD_TITLE: Gabapentin Related Compound E; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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$SPLASH: splash10-001j-9100000000-8d15ec8790d6d89df932
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.69
  55.0543 C4H7+ 1 55.0542 0.42
  65.0386 C5H5+ 1 65.0386 0.21
  67.0542 C5H7+ 1 67.0542 0.35
  79.0542 C6H7+ 1 79.0542 0.17
  81.0699 C6H9+ 1 81.0699 0.16
  83.0491 C5H7O+ 1 83.0491 0.11
  83.0856 C6H11+ 1 83.0855 0.76
  91.0543 C7H7+ 1 91.0542 1.03
  93.07 C7H9+ 1 93.0699 1
  95.0855 C7H11+ 1 95.0855 0.24
  99.0805 C6H11O+ 1 99.0804 0.19
  101.0597 C5H9O2+ 1 101.0597 0.44
  103.0542 C8H7+ 1 103.0542 -0.55
  105.0699 C8H9+ 1 105.0699 0.51
  109.1012 C8H13+ 1 109.1012 0.58
  123.0805 C8H11O+ 1 123.0804 0.23
  141.091 C8H13O2+ 1 141.091 0.17
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0385 45127.5 2
  55.0543 170975.4 9
  65.0386 27907.8 1
  67.0542 1164508.6 66
  79.0542 3221062.2 184
  81.0699 17459548 999
  83.0491 43075 2
  83.0856 30176.8 1
  91.0543 29388.3 1
  93.07 209306 11
  95.0855 11233867 642
  99.0805 599726.5 34
  101.0597 28431.6 1
  103.0542 22053.6 1
  105.0699 1659744.1 94
  109.1012 35033.2 2
  123.0805 3493348.8 199
  141.091 571270.6 32
//