ACCESSION: MSBNK-Eawag-EQ331208
RECORD_TITLE: Gabapentin Related Compound E; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-00pi-9000000000-2557cbd15567b8c9332c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.85
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.37
55.0543 C4H7+ 1 55.0542 0.61
57.0335 C3H5O+ 1 57.0335 -0.02
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.28
67.0542 C5H7+ 1 67.0542 0.35
67.9893 C3O2+ 1 67.9893 0.43
77.0386 C6H5+ 1 77.0386 -0.22
78.0464 C6H6+ 1 78.0464 -0.15
79.0542 C6H7+ 1 79.0542 0.04
80.062 C6H8+ 1 80.0621 -0.52
81.0699 C6H9+ 1 81.0699 0.41
91.0543 C7H7+ 1 91.0542 0.7
93.0699 C7H9+ 1 93.0699 0.68
94.0414 C6H6O+ 1 94.0413 0.78
95.0492 C6H7O+ 1 95.0491 0.62
95.0856 C7H11+ 1 95.0855 0.45
103.0542 C8H7+ 1 103.0542 -0.06
105.0448 C6H5N2+ 1 105.0447 0.62
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
50.0151 70057.6 18
51.023 204150.2 53
53.0022 212283.1 55
53.0386 1420059.1 370
53.9975 49223.4 12
55.0543 1171427.5 305
57.0335 55632.5 14
65.0386 584939.2 152
66.0464 275538.8 71
67.0542 1471783 384
67.9893 31746.7 8
77.0386 300139.2 78
78.0464 10181 2
79.0542 3825759.8 999
80.062 73512.5 19
81.0699 2586228.2 675
91.0543 137853.5 35
93.0699 106870.1 27
94.0414 19729.2 5
95.0492 966164 252
95.0856 131094.7 34
103.0542 31986 8
105.0448 581687.6 151
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