ACCESSION: MSBNK-Athens_Univ-AU287704
RECORD_TITLE: 2-(4-Morpholinyl)benzothiazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 221.0737
MS$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: splash10-0fbi-0900000000-8adffea1f7622a7d72a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0103 C6H5S+ 1 109.0106 -3.05
116.049 C8H6N+ 1 116.0495 -3.89
117.0565 C8H7N+ 1 117.0573 -6.79
118.0607 C7[13]CH7N+ 1 118.0612 -4.48
123.0122 C6H5NS+ 2 123.0137 -12.62
124.0206 C9H2N+ 2 124.0182 19.26
125.023 C8[13]CH2N+ 1 125.0221 7.29
134.0047 C7H4NS+ 2 134.0059 -8.82
135.0123 C7H5NS+ 2 135.0137 -10.74
136.0206 C7H6NS+ 2 136.0215 -6.99
137.0234 C6[13]CH6NS+ 1 137.0254 -15.2
138.0164 C7H6N[34]S+ 1 138.0179 -10.66
144.0668 C9H8N2+ 1 144.0682 -9.89
145.0734 C8[13]CH8N2+ 1 145.0721 9.16
148.0203 C8H6NS+ 2 148.0215 -8.5
149.0264 C11H3N+ 2 149.026 2.77
150.0224 C10H2N2+ 2 150.0212 7.62
150.0361 C8H8NS+ 2 150.0372 -7.54
151.0346 C7H7N2S+ 1 151.0324 13.94
152.0154 C7H6NOS+ 2 152.0165 -7.29
152.0318 C8H8N[34]S+ 1 152.0335 -11.43
160.0201 C9H6NS+ 1 160.0215 -8.87
161.0157 C8H5N2S+ 2 161.0168 -6.69
162.0228 C11H2N2+ 2 162.0212 9.45
162.0355 C9H8NS+ 1 162.0372 -10.69
163.0312 C8H7N2S+ 2 163.0324 -7.57
164.0353 C7[13]CH7N2S+ 1 164.0363 -6.38
175.0313 C9H7N2S+ 1 175.0324 -6.26
176.0362 C8[13]CH7N2S+ 1 176.0363 -0.88
177.0471 C9H9N2S+ 1 177.0481 -5.45
178.0498 C8[13]CH9N2S+ 1 178.052 -12.37
179.0266 C8H7N2OS+ 2 179.0274 -4.28
179.0419 C9H9N2[34]S+ 1 179.0444 -14.25
187.0313 C10H7N2S+ 1 187.0324 -6.34
188.0383 C10H8N2S+ 1 188.0403 -10.71
189.0468 C10H9N2S+ 1 189.0481 -6.82
190.053 C10H10N2S+ 1 190.0559 -15.17
191.0264 C9H7N2OS+ 1 191.0274 -5.28
203.0624 C11H11N2S+ 1 203.0637 -6.55
219.0584 C11H11N2OS+ 1 219.0587 -1.39
221.0734 C11H13N2OS+ 1 221.0743 -4.33
222.0768 C10[13]CH13N2OS+ 1 222.0782 -6.51
223.0684 C11H13N2O[34]S+ 1 223.0707 -9.94
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
109.0103 9692 23
116.049 4020 9
117.0565 42208 101
118.0607 4388 10
123.0122 4688 11
124.0206 36968 88
125.023 2252 5
134.0047 18132 43
135.0123 33104 79
136.0206 278852 668
137.0234 18008 43
138.0164 8204 19
144.0668 14788 35
145.0734 2104 5
148.0203 14032 33
149.0264 31012 74
150.0224 31584 75
150.0361 416744 999
151.0346 31840 76
152.0154 5924 14
152.0318 13632 32
160.0201 9228 22
161.0157 5608 13
162.0228 2128 5
162.0355 6260 15
163.0312 25232 60
164.0353 2148 5
175.0313 64472 154
176.0362 9432 22
177.0471 388816 932
178.0498 33080 79
179.0266 2332 5
179.0419 12540 30
187.0313 4556 10
188.0383 4892 11
189.0468 15000 35
190.053 4236 10
191.0264 4224 10
203.0624 8640 20
219.0584 3288 7
221.0734 52844 126
222.0768 8240 19
223.0684 2516 6
//