MassBank Record: MSBNK-BAFG-CSL23111027502
ACCESSION: MSBNK-BAFG-CSL23111027502
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-05mo-9400000000-e1fe0213650027c1ba80
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
37.0071 17.6 40
38.015 17 39
39.0233 184.1 425
41.0389 276.6 639
65.0384 59.1 136
68.049 47.7 110
69.0337 332 767
77.0383 52.6 121
79.0537 27.7 64
89.0377 8.7 20
91.0541 238.5 551
93.0569 134.6 311
103.0533 6.2 14
104.0488 4.6 10
106.0652 431.9 999
107.0725 62.2 143
108.0799 34.4 79
115.0539 13.9 32
116.0494 10.7 24
117.0571 16.2 37
118.0644 21.8 50
119.0723 9.9 22
120.0795 11.8 27
121.0876 27.1 62
128.0475 7.9 18
130.0641 12 27
132.0428 9.8 22
132.0802 5.2 12
134.096 20.4 47
136.112 6.8 15
143.0716 11.3 26
146.059 6 13
//