ACCESSION: MSBNK-Athens_Univ-AU287805
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2878
CH$NAME: 2-Morpholinothiobenzothiazole
CH$NAME: 2-(Morpholinothio)benzothiazole
CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2OS2
CH$EXACT_MASS: 252.0391050
CH$SMILES: C1CN(CCO1)SC1=NC2=CC=CC=C2S1
CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
CH$LINK: CAS
102-77-2
CH$LINK: PUBCHEM
CID:7619
CH$LINK: INCHIKEY
MHKLKWCYGIBEQF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7337
CH$LINK: COMPTOX
DTXSID0021096
AC$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 Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.842 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 253.0461
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-01bi-0900000000-f6b0125ee99ce51754c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0047 C6H4NS+ 2 122.0059 -9.43
123.0124 C6H5NS+ 2 123.0137 -10.7
124.0021 C3H8OS2+ 1 124.0011 7.83
124.0199 C6H6NS+ 2 124.0215 -13.54
132.997 C7H3NS+ 1 132.9981 -8.24
134.0027 C10N+ 2 134.0025 1.07
135.0128 C7H5NS+ 2 135.0137 -6.85
136.0196 C10H2N+ 2 136.0182 10.38
138.9661 C6H3S2+ 1 138.9671 -6.77
139.9743 C6H4S2+ 2 139.9749 -4.03
162.0352 C9H8NS+ 1 162.0372 -12.41
163.0301 C11H3N2+ 2 163.0291 6.37
164.9687 C7H3NS2+ 1 164.9701 -8.58
165.9774 C7H4NS2+ 2 165.978 -3.25
166.9846 C7H5NS2+ 2 166.9858 -6.85
167.9728 C7H4NS[34]S+ 1 167.9743 -9.03
167.9916 C10H2NS+ 2 167.9902 8.16
168.98 C7H5OS2+ 1 168.9776 14.2
175.0301 C9H7N2S+ 1 175.0324 -13.24
189.0471 C10H9N2S+ 2 189.0481 -5.43
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
122.0047 4200 986
123.0124 748 175
124.0021 372 87
124.0199 472 110
132.997 688 161
134.0027 464 109
135.0128 3072 721
136.0196 2940 690
138.9661 1040 244
139.9743 404 94
162.0352 984 231
163.0301 380 89
164.9687 856 201
165.9774 4252 999
166.9846 2532 594
167.9728 452 106
167.9916 1276 299
168.98 504 118
175.0301 500 117
189.0471 304 71
//
