ACCESSION: MSBNK-UFZ-WANA243325AF82PH
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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: 252.039105004
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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.187 min
MS$FOCUSED_ION: BASE_PEAK 309.1128
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20010630
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0a4r-9200000000-2dbcf720bd31fdf88edd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.75
57.057 C3H7N+ 1 57.0573 -4.76
58.0649 C3H8N+ 1 58.0651 -4.7
68.0493 C4H6N+ 1 68.0495 -2.9
86.06 C4H8NO+ 1 86.06 -0.76
87.0678 C4H9NO+ 1 87.0679 -1.1
90.0339 C6H4N+ 1 90.0338 0.9
92.0494 C6H6N+ 1 92.0495 -0.87
108.0028 C6H4S+ 1 108.0028 -0.31
109.0106 C6H5S+ 1 109.0106 -0.1
110.0183 C6H6S+ 1 110.0185 -1.14
118.0321 C4H8NOS+ 1 118.0321 -0.22
122.0058 C6H4NS+ 1 122.0059 -0.43
124.0214 C6H6NS+ 1 124.0215 -0.8
132.9978 C7H3NS+ 1 132.9981 -2.35
135.0137 C7H5NS+ 1 135.0137 -0.39
136.0216 C7H6NS+ 1 136.0215 0.07
138.967 C6H3S2+ 1 138.9671 -0.53
149.0296 C8H7NS+ 1 149.0294 1.43
162.0375 C9H8NS+ 1 162.0372 1.71
163.0324 C8H7N2S+ 1 163.0324 -0.43
163.0452 C9H9NS+ 1 163.045 1.14
165.9779 C7H4NS2+ 1 165.978 -0.25
166.9857 C7H5NS2+ 1 166.9858 -0.33
167.9935 C7H6NS2+ 1 167.9936 -0.6
175.0322 C9H7N2S+ 1 175.0324 -1.24
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
56.0492 219759.5 613
57.057 172429.8 481
58.0649 48589.7 135
68.0493 2085.2 5
86.06 357723.9 999
87.0678 62289.8 173
90.0339 2610.5 7
92.0494 2316.9 6
108.0028 37953.3 105
109.0106 5572.2 15
110.0183 1258.9 3
118.0321 1799 5
122.0058 29666.9 82
124.0214 5108.3 14
132.9978 2362.5 6
135.0137 11047.3 30
136.0216 21369.9 59
138.967 7562.6 21
149.0296 1419.1 3
162.0375 5033.9 14
163.0324 4065.9 11
163.0452 2425.2 6
165.9779 68617.3 191
166.9857 20288.7 56
167.9935 16978.9 47
175.0322 1875.5 5
//
