MassBank Record: MSBNK-BAFG-CSL23111016667
ACCESSION: MSBNK-BAFG-CSL23111016667
RECORD_TITLE: 2-(Thiocyanomethylthio)benzothiazole; 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$NAME: 2-(Thiocyanomethylthio)benzothiazole
CH$COMPOUND_CLASS: Antimicrobial; Fungicide
CH$FORMULA: C9H6N2S3
CH$EXACT_MASS: 237.9693
CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N
CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
CH$LINK: CAS
21564-17-0
CH$LINK: INCHIKEY
TUBQDCKAWGHZPF-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 12.417 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766
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: splash10-0gb9-9000000000-6a90f2813d0959af1ce9
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
31.9717 0.5 11
35.9996 1.1 24
37.0076 5.2 115
38.0152 4.1 91
39.0233 10.1 224
43.9713 3.2 71
44.9794 16.6 368
45.9747 1.5 33
45.9868 0.7 15
49.0075 5.3 117
50.0154 19.2 426
51.0231 14.1 313
52.0185 1.5 33
52.0309 0.6 13
56.9787 0.6 13
57.987 1.8 39
59.9992 0.6 13
61.0072 4.9 108
62.0152 7.2 159
63.023 8.2 182
63.9436 1.3 28
64.0184 2.2 48
65.0387 3.6 79
67.9713 5.4 119
68.9796 45 999
69.9749 0.6 13
69.987 1.2 26
71.9899 0.5 11
73.0076 1 22
74.0148 3.8 84
75.0101 1.2 26
75.0221 0.9 19
76.0193 1.2 26
77.0386 1.1 24
80.9791 1.6 35
81.9874 3.5 77
91.9709 1.3 28
92.9799 3.9 86
94.9957 1.9 42
108.0027 0.7 15
//