MassBank Record: MSBNK-BAFG-CSL23111015691
ACCESSION: MSBNK-BAFG-CSL23111015691
RECORD_TITLE: 1-Benzothiazol-2-yl-ethylamine; LC-ESI-QTOF; MS2; 90 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$NAME: 1-Benzothiazol-2-yl-ethylamine
CH$COMPOUND_CLASS:
CH$FORMULA: C9H10N2S
CH$EXACT_MASS: 178.0565
CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N
CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3
CH$LINK: CAS
177407-14-6
CH$LINK: INCHIKEY
LXVJOKQWUUSEEO-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 5.162 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0638
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-9000000000-7394136648e451a8f805
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
35.9987 0.9 29
37.0068 6 195
38.0145 5.1 166
39.0226 30.6 999
42.0329 1.4 45
44.0487 4.7 153
44.9784 2 65
50.0143 2.1 68
51.0216 2.9 94
57.9859 0.4 13
62.0142 0.9 29
63.0218 1.6 52
65.0377 8.1 264
67.9705 1.1 35
68.9786 23.8 777
74.0142 0.8 26
77.0377 0.5 16
80.9787 0.5 16
81.9868 1.7 55
92.9781 1.1 35
108.0016 1.2 39
//