ACCESSION: MSBNK-Eawag-EQ331203
RECORD_TITLE: Gabapentin Related Compound E; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0089-9500000000-d17b46d34bd654a25435
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.5
55.0542 C4H7+ 1 55.0542 -1.03
65.0385 C5H5+ 1 65.0386 -1.79
67.0542 C5H7+ 1 67.0542 0.2
79.0542 C6H7+ 1 79.0542 0.3
81.0699 C6H9+ 1 81.0699 0.41
83.0492 C5H7O+ 1 83.0491 0.59
83.0856 C6H11+ 1 83.0855 0.64
93.0701 C7H9+ 1 93.0699 2.18
95.0856 C7H11+ 1 95.0855 0.45
99.0805 C6H11O+ 1 99.0804 0.39
101.0596 C5H9O2+ 1 101.0597 -1.05
105.07 C8H9+ 1 105.0699 0.7
109.1012 C8H13+ 1 109.1012 0.58
111.0441 C6H7O2+ 1 111.0441 0.31
123.0805 C8H11O+ 1 123.0804 0.23
141.0911 C8H13O2+ 1 141.091 0.38
169.0861 C9H13O3+ 1 169.0859 0.82
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
53.0386 27447.5 1
55.0542 55534.1 3
65.0385 25547.6 1
67.0542 284418.7 19
79.0542 1962710.4 135
81.0699 14522045 999
83.0492 28215.4 1
83.0856 30739 2
93.0701 49357.1 3
95.0856 6331477 435
99.0805 473774.4 32
101.0596 58807.2 4
105.07 1126682.8 77
109.1012 124361.6 8
111.0441 53840.9 3
123.0805 9725895 669
141.0911 4568717 314
169.0861 62806.6 4
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