MassBank Record: MSBNK-BAFG-CSL23111016672
ACCESSION: MSBNK-BAFG-CSL23111016672
RECORD_TITLE: 2-(Thiocyanomethylthio)benzothiazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0a4r-7900000000-c77c5f8dc209024e2afc
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
39.0231 2.8 23
43.9714 1.9 16
44.9795 48.5 411
50.015 3.4 28
51.023 13.5 114
63.0231 4.8 40
63.9434 2.4 20
64.0309 1.7 14
65.0389 45 381
68.9793 8.7 73
71.9903 5.1 43
76.0308 1.7 14
77.0388 55.9 474
78.0466 3.9 33
81.9882 1.5 12
89.0387 15.7 133
90.0333 3 25
91.042 5.4 45
96.0024 8.4 71
102.0348 1.9 16
103.0416 2.4 20
104.0492 1.5 12
105.0454 2 16
108.0027 7.7 65
109.0111 117.8 999
116.0494 5.9 50
121.0106 11.9 100
122.006 1.7 14
123.0136 9.9 83
130.04 1.2 10
134.0063 1.7 14
135.0137 6 50
136.0218 78.8 668
139.975 2.7 22
146.0056 1.2 10
148.0216 1.4 11
152.9828 1.4 11
166.9859 6.8 57
//