MassBank Record: MSBNK-BAFG-CSL23111014931
ACCESSION: MSBNK-BAFG-CSL23111014931
RECORD_TITLE: N-Cyclohexyl-1,3-benzothiazol-2-amine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-014r-9000000000-6779165d96c9f3f47bc0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
35.9988 2.4 22
37.0069 19.6 181
38.0032 2.4 22
38.0143 17.2 159
39.0227 108 999
41.0378 9 83
43.0288 1.6 14
44.9782 3.3 30
49.0061 1.3 12
50.0142 4.6 42
51.022 12.4 114
53.0376 17.2 159
55.0533 12.3 113
59.9892 2.1 19
62.014 2.9 26
63.022 14 129
64.0171 6.5 60
64.0285 1.9 17
65.0379 92.7 857
67.9704 2 18
68.9786 71.5 661
77.0373 10.2 94
80.0485 24.9 230
80.9775 1.2 11
81.9857 3.7 34
90.0319 2.7 24
91.0396 5.1 47
92.9778 1.8 16
94.9932 1.5 13
96.0014 2 18
97.0085 2.2 20
108.001 7 64
109.0097 8.9 82
118.0506 1.5 13
//