ACCESSION: MSBNK-Athens_Univ-AU287803
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 9.868 min
AC$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$SPLASH: splash10-014i-0900000000-745e26a79afe1be6a87a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0053 C6H4NS+ 2 122.0059 -4.68
124.0216 C6H6NS+ 1 124.0215 0.51
132.9958 C7H3NS+ 1 132.9981 -17.32
135.0109 C10HN+ 2 135.0104 3.76
136.0205 C10H2N+ 2 136.0182 17.37
137.0226 C9[13]CH2N+ 1 137.0221 3.72
138.016 C4H10OS2+ 2 138.0168 -5.27
138.9655 C6H3S2+ 1 138.9671 -11.07
148.0209 C8H6NS+ 2 148.0215 -4.24
149.0255 C11H3N+ 1 149.026 -3.47
162.0348 C9H8NS+ 1 162.0372 -14.69
163.0312 C8H7N2S+ 2 163.0324 -7.43
163.0423 C9H9NS+ 1 163.045 -16.83
164.0356 C11H4N2+ 2 164.0369 -8.1
165.9767 C10NS+ 2 165.9746 12.4
166.9839 C7H5NS2+ 2 166.9858 -11.19
167.9716 C10N[34]S+ 1 167.9709 4
167.9918 C7H6NS2+ 2 167.9936 -10.55
168.9802 C7H5NS[34]S+ 1 168.9821 -11.28
168.9948 C6[13]CH6NS2+ 1 168.9975 -15.86
169.9897 C7H6NS[34]S+ 1 169.99 -1.6
175.0313 C9H7N2S+ 1 175.0324 -6.27
176.0392 C9H8N2S+ 1 176.0403 -6.26
179.9919 C11H2NS+ 2 179.9902 9.03
183.9877 C7H6NOS2+ 2 183.9885 -4.57
189.0484 C10H9N2S+ 2 189.0481 1.42
190.0555 C10H10N2S+ 1 190.0559 -2.09
205.0418 C10H9N2OS+ 2 205.043 -6.1
219.059 C11H11N2OS+ 1 219.0587 1.71
220.0651 C11H12N2OS+ 1 220.0665 -6.23
221.0703 C11H13N2OS+ 1 221.0743 -18.31
253.0468 C11H13N2OS2+ 1 253.0464 1.5
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
122.0053 1856 84
124.0216 540 24
132.9958 324 14
135.0109 864 39
136.0205 4444 202
137.0226 484 22
138.016 344 15
138.9655 508 23
148.0209 484 22
149.0255 360 16
162.0348 768 35
163.0312 1664 75
163.0423 1568 71
164.0356 424 19
165.9767 21892 999
166.9839 5920 270
167.9716 1396 63
167.9918 11716 534
168.9802 560 25
168.9948 1344 61
169.9897 1188 54
175.0313 640 29
176.0392 660 30
179.9919 436 19
183.9877 416 18
189.0484 476 21
190.0555 516 23
205.0418 392 17
219.059 640 29
220.0651 1632 74
221.0703 364 16
253.0468 1384 63
//
