ACCESSION: MSBNK-Athens_Univ-AU287705
RECORD_TITLE: 2-(4-Morpholinyl)benzothiazole; 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 2877
CH$NAME: 2-(4-Morpholinyl)benzothiazole
CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2OS
CH$EXACT_MASS: 220.0670340
CH$SMILES: C1CN(CCO1)C1=NC2=CC=CC=C2S1
CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2
CH$LINK: CAS
4225-26-7
CH$LINK: PUBCHEM
CID:77901
CH$LINK: INCHIKEY
VVUVJGRVEYHIHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
70292
CH$LINK: COMPTOX
DTXSID90891505
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 8.487 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$FOCUSED_ION: BASE_PEAK 221.0741
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0743
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: splash10-0f9i-0900000000-b2aa6fc10848272c60c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0029 C6H4S+ 1 108.0028 0.39
109.0103 C6H5S+ 1 109.0106 -2.78
110.0136 C9H2+ 1 110.0151 -13.57
116.049 C8H6N+ 1 116.0495 -4.15
117.0566 C8H7N+ 1 117.0573 -6.18
118.0601 C7[13]CH7N+ 1 118.0612 -9.24
121.0095 C7H5S+ 2 121.0106 -9.54
122.0053 C6H4NS+ 2 122.0059 -5.19
123.0127 C6H5NS+ 2 123.0137 -8.38
123.025 C7H7S+ 2 123.0263 -10.7
124.0207 C6H6NS+ 2 124.0215 -6.48
125.0247 C5[13]CH6NS+ 1 125.0254 -6.29
126.0162 C6H6N[34]S+ 1 126.0179 -13.28
128.0486 C9H6N+ 1 128.0495 -7.17
131.0583 C8H7N2+ 1 131.0604 -15.67
132.9977 C7H3NS+ 1 132.9981 -2.76
133.0102 C8H5S+ 2 133.0106 -3.33
134.0048 C7H4NS+ 2 134.0059 -7.89
135.0126 C7H5NS+ 2 135.0137 -8.21
136.0207 C7H6NS+ 2 136.0215 -6.11
137.009 C7H5N[34]S+ 1 137.0101 -7.49
137.0236 C6[13]CH6NS+ 1 137.0254 -13.32
138.0165 C7H6N[34]S+ 1 138.0179 -9.81
143.0594 C9H7N2+ 1 143.0604 -6.86
144.0672 C9H8N2+ 1 144.0682 -6.62
145.0729 C9H9N2+ 1 145.076 -21.69
148.0203 C8H6NS+ 2 148.0215 -8.31
149.0279 C8H7NS+ 2 149.0294 -10.14
150.0235 C7H6N2S+ 2 150.0246 -7.68
150.0361 C8H8NS+ 2 150.0372 -7.24
151.0316 C7H7N2S+ 2 151.0324 -5.77
152.0164 C7H6NOS+ 2 152.0165 -0.34
152.0329 C8H8N[34]S+ 1 152.0335 -4.22
153.0268 C7H7N2[34]S+ 1 153.0288 -13.31
160.0205 C9H6NS+ 1 160.0215 -6.41
161.016 C8H5N2S+ 2 161.0168 -5.13
162.0357 C9H8NS+ 1 162.0372 -9.26
163.0316 C8H7N2S+ 2 163.0324 -4.9
164.0334 C7[13]CH7N2S+ 1 164.0363 -18.22
165.027 C8H7N2[34]S+ 1 165.0288 -10.75
169.0763 C11H9N2+ 2 169.076 1.66
175.0315 C9H7N2S+ 1 175.0324 -5.28
176.0356 C8[13]CH7N2S+ 1 176.0363 -4.46
177.0471 C9H9N2S+ 1 177.0481 -5.83
178.0503 C8[13]CH9N2S+ 1 178.052 -9.37
179.0262 C8H7N2OS+ 2 179.0274 -6.73
179.043 C9H9N2[34]S+ 1 179.0444 -7.78
187.0313 C10H7N2S+ 1 187.0324 -6.37
188.0372 C10H8N2S+ 1 188.0403 -16.17
189.0473 C10H9N2S+ 1 189.0481 -4
190.0504 C9[13]CH9N2S+ 1 190.052 -8.66
191.0273 C9H7N2OS+ 1 191.0274 -0.41
203.0632 C11H11N2S+ 1 203.0637 -2.84
221.0742 C11H13N2OS+ 1 221.0743 -0.28
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
108.0029 756 5
109.0103 8884 62
110.0136 1384 9
116.049 3604 25
117.0566 28288 198
118.0601 3284 23
121.0095 2056 14
122.0053 4152 29
123.0127 10928 76
123.025 1388 9
124.0207 26124 183
125.0247 1624 11
126.0162 1988 13
128.0486 964 6
131.0583 1076 7
132.9977 1164 8
133.0102 1312 9
134.0048 19916 139
135.0126 45448 318
136.0207 142508 999
137.009 1804 12
137.0236 9088 63
138.0165 4612 32
143.0594 1288 9
144.0672 6040 42
145.0729 1264 8
148.0203 14888 104
149.0279 26588 186
150.0235 33708 236
150.0361 108188 758
151.0316 31032 217
152.0164 5840 40
152.0329 6584 46
153.0268 1344 9
160.0205 3952 27
161.016 3248 22
162.0357 5812 40
163.0316 17772 124
164.0334 2160 15
165.027 824 5
169.0763 1188 8
175.0315 51180 358
176.0356 5004 35
177.0471 45824 321
178.0503 5184 36
179.0262 1356 9
179.043 2040 14
187.0313 3756 26
188.0372 1392 9
189.0473 8348 58
190.0504 1264 8
191.0273 948 6
203.0632 1364 9
221.0742 2712 19
//
