ACCESSION: MSBNK-UFZ-WANA2433237762PH
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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: splash10-000i-9300000000-1a302f9173855a388c47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0648 C3H8N+ 1 58.0651 -4.83
68.0492 C4H6N+ 1 68.0495 -3.46
86.06 C4H8NO+ 1 86.06 -1.02
87.0677 C4H9NO+ 1 87.0679 -1.45
90.0337 C6H4N+ 1 90.0338 -1.72
92.0494 C6H6N+ 1 92.0495 -0.54
108.0028 C6H4S+ 1 108.0028 -0.52
109.0106 C6H5S+ 1 109.0106 -0.31
110.0187 C6H6S+ 1 110.0185 2.19
118.0323 C4H8NOS+ 1 118.0321 1.27
122.0058 C6H4NS+ 1 122.0059 -0.81
124.0213 C6H6NS+ 1 124.0215 -1.91
132.9985 C7H3NS+ 1 132.9981 3.5
135.0137 C7H5NS+ 1 135.0137 -0.16
136.0214 C7H6NS+ 1 136.0215 -1.28
138.9671 C6H3S2+ 1 138.9671 0.02
148.021 C8H6NS+ 1 148.0215 -3.92
162.0379 C9H8NS+ 1 162.0372 4.06
163.0322 C8H7N2S+ 1 163.0324 -1.46
163.0451 C9H9NS+ 1 163.045 0.21
165.9779 C7H4NS2+ 1 165.978 -0.43
166.9857 C7H5NS2+ 1 166.9858 -0.79
167.9935 C7H6NS2+ 1 167.9936 -0.69
175.0324 C9H7N2S+ 1 175.0324 -0.37
219.0584 C11H11N2OS+ 1 219.0587 -1.01
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
58.0648 79359.6 100
68.0492 2749.6 3
86.06 787152.2 999
87.0677 213519.5 270
90.0337 3801.3 4
92.0494 4230 5
108.0028 38595.8 48
109.0106 3574.4 4
110.0187 3222.1 4
118.0323 5863.2 7
122.0058 30025.6 38
124.0213 4426.7 5
132.9985 3187.6 4
135.0137 10892 13
136.0214 38183 48
138.9671 11634.4 14
148.021 2928.5 3
162.0379 4216.1 5
163.0322 8944.5 11
163.0451 7666.7 9
165.9779 174889.5 221
166.9857 41672.9 52
167.9935 52419.4 66
175.0324 5791.3 7
219.0584 3689.5 4
//
