ACCESSION: MSBNK-Eawag-EQ331209
RECORD_TITLE: Gabapentin Related Compound E; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0ufr-9000000000-a27a4c02fac63bf9335c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 1.24
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.93
55.0179 C3H3O+ 1 55.0178 0.89
55.0543 C4H7+ 1 55.0542 0.79
57.0335 C3H5O+ 1 57.0335 0.5
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 0.58
67.0543 C5H7+ 1 67.0542 0.5
67.9893 C3O2+ 1 67.9893 -0.01
77.0386 C6H5+ 1 77.0386 -0.22
78.0465 C6H6+ 1 78.0464 0.88
79.0543 C6H7+ 1 79.0542 0.42
80.0621 C6H8+ 1 80.0621 0.98
81.0699 C6H9+ 1 81.0699 0.53
91.0543 C7H7+ 1 91.0542 0.59
93.07 C7H9+ 1 93.0699 1.22
94.0416 C6H6O+ 1 94.0413 2.91
95.0492 C6H7O+ 1 95.0491 0.83
105.0448 C6H5N2+ 1 105.0447 0.91
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
50.0152 102517.5 67
51.023 424414.2 277
53.0022 285686.1 187
53.0386 1161128.1 760
53.9975 66619.9 43
55.0179 29593.6 19
55.0543 507224.2 332
57.0335 32544.8 21
65.0386 434503.8 284
66.0464 248089.9 162
67.0543 444133.2 290
67.9893 30652.1 20
77.0386 251270.4 164
78.0465 15783.3 10
79.0543 1525252.6 999
80.0621 22137.8 14
81.0699 478899.6 313
91.0543 61945 40
93.07 10500.8 6
94.0416 4867.8 3
95.0492 717343.4 469
105.0448 379123.8 248
//
