MassBank Record: MSBNK-BAFG-CSL23111014927
ACCESSION: MSBNK-BAFG-CSL23111014927
RECORD_TITLE: N-Cyclohexyl-1,3-benzothiazol-2-amine; 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$NAME: N-Cyclohexyl-1,3-benzothiazol-2-amine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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: splash10-00kr-9000000000-ce7e9e74666163a04235
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
35.9988 3.3 31
37.0069 25.1 238
38.0142 22.3 211
39.0227 105.1 999
41.038 6.9 65
43.0282 1.5 14
44.9787 3.5 33
50.0142 6.6 62
51.0222 13.4 127
53.038 13.2 125
55.0532 4.6 43
57.986 1.1 10
59.9893 3.2 30
61.0061 1.6 15
62.0138 4.2 39
63.0221 13.6 129
64.0171 5.6 53
64.0278 2 19
65.0378 42.9 407
67.9704 2.5 23
68.9787 66.9 635
69.9856 1.1 10
74.0143 1.6 15
77.0374 6.1 57
80.0484 10.2 96
80.9782 1.1 10
81.9855 4 38
90.0325 1.3 12
91.0398 2 19
92.9785 2.6 24
94.9932 1.5 14
96.0012 1.5 14
108.0009 3.7 35
109.0099 3 28
//