ACCESSION: MSBNK-Athens_Univ-AU287804
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-QTOF; MS2; CE: 40 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 40 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 253.0457
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$SPLASH: splash10-014i-0900000000-ddbcd5b688e47c1ce77c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0047 C6H4NS+ 2 122.0059 -10.08
123.011 C9HN+ 2 123.0104 5.63
124.0216 C6H6NS+ 1 124.0215 0.21
132.9972 C7H3NS+ 1 132.9981 -6.24
135.0135 C7H5NS+ 2 135.0137 -1.72
136.0205 C10H2N+ 2 136.0182 17.43
137.0226 C9[13]CH2N+ 1 137.0221 3.85
138.9656 C6H3S2+ 1 138.9671 -10.55
148.0199 C8H6NS+ 2 148.0215 -11.02
162.0368 C9H8NS+ 2 162.0372 -2.23
163.0313 C8H7N2S+ 2 163.0324 -7.01
165.9764 C7H4NS2+ 2 165.978 -9.51
166.9836 C7H5NS2+ 2 166.9858 -13.25
167.9745 C7H4NS[34]S+ 1 167.9743 1.34
167.9923 C7H6NS2+ 2 167.9936 -8.07
168.9798 C7H5NS[34]S+ 1 168.9821 -13.99
168.996 C6[13]CH6NS2+ 1 168.9975 -9.2
169.9872 C7H6NS[34]S+ 1 169.99 -16.14
175.0307 C9H7N2S+ 1 175.0324 -9.75
183.9875 C7H6NOS2+ 2 183.9885 -5.69
189.0475 C10H9N2S+ 2 189.0481 -3.19
219.0596 C11H11N2OS+ 1 219.0587 4.36
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
122.0047 3416 263
123.011 556 42
124.0216 520 40
132.9972 408 31
135.0135 1956 150
136.0205 3456 266
137.0226 416 32
138.9656 1372 105
148.0199 472 36
162.0368 712 54
163.0313 1052 81
165.9764 12944 999
166.9836 4708 363
167.9745 1340 103
167.9923 5072 391
168.9798 656 50
168.996 508 39
169.9872 696 53
175.0307 648 50
183.9875 384 29
189.0475 392 30
219.0596 420 32
//
