ACCESSION: MSBNK-Athens_Univ-AU287802
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-QTOF; MS2; CE: 20 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.851 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$FOCUSED_ION: BASE_PEAK 253.0464
MS$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: splash10-0udi-0390000000-44bf0739197b498406a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.032 C4H8NOS+ 1 118.0321 -0.92
136.0206 C7H6NS+ 2 136.0215 -7.27
137.0247 C6[13]CH6NS+ 1 137.0254 -5.6
148.0208 C8H6NS+ 2 148.0215 -5.02
163.0317 C8H7N2S+ 2 163.0324 -4.51
163.044 C9H9NS+ 1 163.045 -6.28
165.9768 C7H4NS2+ 2 165.978 -7.25
166.983 C10HNS+ 2 166.9824 3.68
167.9728 C7H4NS[34]S+ 1 167.9743 -9.12
167.9922 C7H6NS2+ 2 167.9936 -8.16
168.9958 C6[13]CH6NS2+ 1 168.9975 -10.48
169.9881 C7H6NS[34]S+ 1 169.99 -10.71
182.0071 C11H4NS+ 2 182.0059 6.71
190.0565 C10H10N2S+ 1 190.0559 3.18
205.0433 C10H9N2OS+ 2 205.043 1.4
220.0662 C11H12N2OS+ 1 220.0665 -1.16
221.0685 C10[13]CH12N2OS+ 1 221.0704 -8.59
222.0608 C11H12N2O[34]S+ 1 222.0628 -9.11
253.0463 C11H13N2OS2+ 1 253.0464 -0.19
254.0493 C10[13]CH13N2OS2+ 1 254.0503 -3.84
255.0418 C11H13N2OS[34]S+ 1 255.0427 -3.74
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
118.032 956 8
136.0206 8772 75
137.0247 764 6
148.0208 1460 12
163.0317 932 7
163.044 720 6
165.9768 15636 134
166.983 5400 46
167.9728 1296 11
167.9922 18196 156
168.9958 1848 15
169.9881 1912 16
182.0071 616 5
190.0565 768 6
205.0433 832 7
220.0662 19068 163
221.0685 2604 22
222.0608 1208 10
253.0463 116484 999
254.0493 14044 120
255.0418 8496 72
//
