ACCESSION: MSBNK-Eawag-EQ331206
RECORD_TITLE: Gabapentin Related Compound E; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.8 min
AC$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: splash10-001i-9000000000-645f81a8869fedfc1d63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.25
55.0543 C4H7+ 1 55.0542 0.42
57.0335 C3H5O+ 1 57.0335 0.33
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.48
67.0542 C5H7+ 1 67.0542 0.05
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 -0.08
80.062 C6H8+ 1 80.0621 -0.65
81.0699 C6H9+ 1 81.0699 0.04
91.0542 C7H7+ 1 91.0542 0.04
93.0699 C7H9+ 1 93.0699 0.68
95.0855 C7H11+ 1 95.0855 0.14
99.0804 C6H11O+ 1 99.0804 0.09
103.0542 C8H7+ 1 103.0542 -0.06
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.41
123.0804 C8H11O+ 1 123.0804 -0.26
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0022 37000.9 2
53.0386 269183.6 16
55.0543 1136553.5 69
57.0335 75579.4 4
65.0386 206241.1 12
66.0464 50586 3
67.0542 4681389 287
77.0385 103078 6
79.0542 4914139.5 301
80.062 63770.3 3
81.0699 16282472 999
91.0542 126901.8 7
93.0699 842578.9 51
95.0855 6574543 403
99.0804 301399.1 18
103.0542 100709.1 6
105.0448 150016 9
105.0699 780780 47
123.0804 95995.3 5
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