MassBank Record: MSBNK-Athens_Univ-AU405711
ACCESSION: MSBNK-Athens_Univ-AU405711
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4057
CH$NAME: 2-Aminobenzothiazole
CH$NAME: 1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6N2S
CH$EXACT_MASS: 150.0251692
CH$SMILES: c1ccc2c(c1)nc(s2)N
CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
CH$LINK: CAS
136-95-8
CH$LINK: PUBCHEM
CID:8706
CH$LINK: INCHIKEY
UHGULLIUJBCTEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8382
CH$LINK: COMPTOX
DTXSID1024467
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.615 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 151.0337
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0g4i-0900000000-22c3e244e4d9fe6d4502
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0031 C6H4S+ 1 108.0028 2.51
109.0109 C6H5S+ 1 109.0106 2.71
118.0531 C7H6N2+ 1 118.0525 4.43
119.0566 C6[13]CH6N2+ 1 119.0565 1.22
122.0067 C6H4NS+ 1 122.0059 6.66
123.0139 C6H5NS+ 1 123.0137 1.59
124.0218 C6H6NS+ 1 124.0215 2.25
125.0237 C5[13]CH6NS+ 1 125.0254 -14.08
126.0179 C6H6N[34]S+ 1 126.0179 0.08
132.9985 C7H3NS+ 1 132.9981 3.58
134.0068 C7H4NS+ 1 134.0059 6.58
135.0119 C7H5NS+ 1 135.0137 -13.13
150.0255 C7H6N2S+ 1 150.0246 6.12
151.0326 C7H7N2S+ 1 151.0324 0.74
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
108.0031 788 58
109.0109 2380 175
118.0531 10344 762
119.0566 1188 87
122.0067 2612 192
123.0139 2348 173
124.0218 13544 999
125.0237 1112 82
126.0179 1000 73
132.9985 3320 244
134.0068 3736 275
135.0119 976 71
150.0255 2764 203
151.0326 6868 506
//