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MassBank Record: EQ331207

Gabapentin Related Compound E; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ331207
RECORD_TITLE: Gabapentin Related Compound E; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-003r-9000000000-942729499d336f9d92fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.023 C4H3+ 1 51.0229 0.66
  53.0022 C3HO+ 1 53.0022 1.11
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.55
  55.0543 C4H7+ 1 55.0542 0.79
  57.0335 C3H5O+ 1 57.0335 0.5
  59.0492 C3H7O+ 1 59.0491 0.83
  65.0386 C5H5+ 1 65.0386 0.36
  66.0464 C5H6+ 1 66.0464 0.28
  67.0542 C5H7+ 1 67.0542 0.35
  67.9893 C3O2+ 1 67.9893 -0.01
  77.0385 C6H5+ 1 77.0386 -0.47
  79.0542 C6H7+ 1 79.0542 0.04
  80.062 C6H8+ 1 80.0621 -0.27
  81.0699 C6H9+ 1 81.0699 0.29
  91.0543 C7H7+ 1 91.0542 0.59
  93.07 C7H9+ 1 93.0699 0.79
  95.0492 C6H7O+ 1 95.0491 0.62
  95.0856 C7H11+ 1 95.0855 0.45
  99.0805 C6H11O+ 1 99.0804 0.29
  103.0543 C8H7+ 1 103.0542 0.32
  105.0448 C6H5N2+ 1 105.0447 0.62
  105.0699 C8H9+ 1 105.0699 0.51
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0151 13094 1
  51.023 44840.6 5
  53.0022 114158.6 13
  53.0386 899516.4 109
  53.9975 10496.2 1
  55.0543 1782518.8 217
  57.0335 95781.4 11
  59.0492 9726.9 1
  65.0386 518647.1 63
  66.0464 186311.6 22
  67.0542 3511231 427
  67.9893 21567.9 2
  77.0385 229571.1 27
  79.0542 5889171.5 717
  80.062 104852.1 12
  81.0699 8201490.5 999
  91.0543 204210 24
  93.07 416667.6 50
  95.0492 779077.2 94
  95.0856 1173612.1 142
  99.0805 27894.3 3
  103.0543 100954.1 12
  105.0448 401154.7 48
  105.0699 155389.4 18
//

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