ACCESSION: MSBNK-Athens_Univ-AU287806
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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 Ramp 20-30 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$CHROMATOGRAPHY: RETENTION_TIME 9.867 min
AC$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 253.046
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$SPLASH: splash10-1009-9680000000-35cd3559ce7d34a1a6d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0489 C3H6N+ 1 56.0495 -10.38
57.0566 C3H7N+ 1 57.0573 -12.31
58.0646 C3H8N+ 1 58.0651 -9.82
72.0441 C3H6NO+ 1 72.0444 -4.71
86.0601 C4H8NO+ 1 86.06 1.11
87.0678 C4H9NO+ 1 87.0679 -0.96
88.0707 C3[13]CH9NO+ 1 88.0718 -12.64
118.0334 C4H8NOS+ 2 118.0321 10.88
122.0048 C6H4NS+ 2 122.0059 -8.65
136.0211 C7H6NS+ 2 136.0215 -3.54
137.024 C6[13]CH6NS+ 1 137.0254 -10.27
138.0159 C7H6N[34]S+ 1 138.0179 -14.4
148.0205 C8H6NS+ 2 148.0215 -6.87
162.0361 C9H8NS+ 1 162.0372 -6.49
163.0324 C8H7N2S+ 3 163.0324 -0.01
163.0421 C9H9NS+ 1 163.045 -18.19
165.9775 C7H4NS2+ 2 165.978 -3.12
166.9839 C10HNS+ 2 166.9824 8.86
167.972 C7H4NS[34]S+ 1 167.9743 -13.87
167.9927 C10H2NS+ 2 167.9902 14.71
168.9956 C9[13]CH2NS+ 1 168.9941 8.67
169.988 C10H2N[34]S+ 1 169.9866 8.06
175.0316 C9H7N2S+ 2 175.0324 -4.78
176.0402 C9H8N2S+ 2 176.0403 -0.13
182.008 C8H8NS2+ 2 182.0093 -6.73
183.9857 C10H2NOS+ 2 183.9852 2.74
190.0546 C10H10N2S+ 1 190.0559 -6.93
198.0034 C8H8NOS2+ 2 198.0042 -4
205.0418 C10H9N2OS+ 2 205.043 -5.67
207.008 C9H7N2S2+ 1 207.0045 16.84
219.0587 C11H11N2OS+ 1 219.0587 0.08
220.0663 C11H12N2OS+ 1 220.0665 -0.65
221.0703 C10[13]CH12N2OS+ 1 221.0704 -0.44
222.0643 C11H12N2O[34]S+ 1 222.0628 6.5
253.0464 C11H13N2OS2+ 1 253.0464 -0.02
254.0488 C10[13]CH13N2OS2+ 1 254.0503 -5.74
255.0418 C11H13N2OS[34]S+ 1 255.0427 -3.45
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
56.0489 27496 419
57.0566 13148 200
58.0646 3216 49
72.0441 332 5
86.0601 39032 596
87.0678 18772 286
88.0707 668 10
118.0334 764 11
122.0048 556 8
136.0211 7020 107
137.024 824 12
138.0159 464 7
148.0205 1296 19
162.0361 680 10
163.0324 1448 22
163.0421 1136 17
165.9775 22056 336
166.9839 5684 86
167.972 1876 28
167.9927 19632 299
168.9956 1392 21
169.988 1120 17
175.0316 420 6
176.0402 648 9
182.008 428 6
183.9857 400 6
190.0546 524 8
198.0034 1044 15
205.0418 444 6
207.008 416 6
219.0587 532 8
220.0663 11540 176
221.0703 1360 20
222.0643 740 11
253.0464 65408 999
254.0488 8092 123
255.0418 4588 70
//
