MassBank Record: MSBNK-BAFG-CSL23111014930
ACCESSION: MSBNK-BAFG-CSL23111014930
RECORD_TITLE: N-Cyclohexyl-1,3-benzothiazol-2-amine; LC-ESI-QTOF; MS2; 130 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$NAME: N-Cyclohexyl-1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS:
CH$FORMULA: C13H16N2S
CH$EXACT_MASS: 232.1034
CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2
CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)
CH$LINK: CAS
28291-75-0
CH$LINK: INCHIKEY
UPWPIFMHSFSVLE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 9.082 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107
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-9000000000-1141c9a53b2d0a873163
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
35.9989 3.6 45
37.007 29.7 376
38.0144 25 316
39.0227 78.8 999
40.0049 0.9 11
41.0378 2.3 29
43.0281 1.6 20
44.9784 3.3 41
49.0062 1.4 17
50.0144 8.4 106
51.0221 10.5 133
52.017 0.8 10
53.0126 0.8 10
53.0377 3.4 43
57.9862 0.9 11
59.9892 2.3 29
61.0062 3 38
62.0142 5.9 74
63.0217 8.5 107
64.017 4.1 51
65.0375 7.7 97
67.9703 3.4 43
68.9786 50.5 640
74.0134 1.5 19
77.0374 1.1 13
80.0482 1.4 17
80.9784 0.9 11
81.9859 1.9 24
92.9775 2.4 30
94.993 1 12
//