MassBank Record: MSBNK-BAFG-CSL23111027508
ACCESSION: MSBNK-BAFG-CSL23111027508
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Crotamiton
CH$COMPOUND_CLASS:
CH$FORMULA: C13H17NO
CH$EXACT_MASS: 203.131
CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC
CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3
CH$LINK: CAS
483-63-6
CH$LINK: INCHIKEY
DNTGGZPQPQTDQF-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.073 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-9000000000-a51e328ebdd34e7fe156
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
35.9994 10.3 38
37.0075 71.8 268
38.0153 64.9 243
39.0233 266.7 999
41.0387 18.5 69
50.0148 20.9 78
51.023 46.7 174
61.0068 6.5 24
62.0148 11.4 42
63.0229 20.3 76
65.0381 19.6 73
66.046 4.4 16
74.0152 6.9 25
75.0226 4 14
77.038 31.5 117
89.0383 11.7 43
//