ACCESSION: MSBNK-UFZ-WANA2433155BE0PH
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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 60 % (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 11.153 min
MS$FOCUSED_ION: BASE_PEAK 253.0472
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30718548
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-9100000000-157ef896e2ddae785158
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.8
57.057 C3H7N+ 1 57.0573 -4.67
58.0649 C3H8N+ 1 58.0651 -4.75
72.0443 C3H6NO+ 1 72.0444 -1.36
86.06 C4H8NO+ 1 86.06 -0.42
87.0678 C4H9NO+ 1 87.0679 -1.29
118.0322 C4H8NOS+ 1 118.0321 0.48
136.0216 C7H6NS+ 1 136.0215 0.04
148.0215 C8H6NS+ 1 148.0215 -0.02
149.0294 C8H7NS+ 1 149.0294 0.28
162.037 C9H8NS+ 1 162.0372 -1.06
163.0323 C8H7N2S+ 1 163.0324 -0.94
163.045 C9H9NS+ 1 163.045 -0.03
165.9779 C7H4NS2+ 1 165.978 -0.32
166.9858 C7H5NS2+ 1 166.9858 0.05
167.9935 C7H6NS2+ 1 167.9936 -0.49
175.0327 C9H7N2S+ 1 175.0324 1.32
176.0397 C9H8N2S+ 1 176.0403 -3.19
190.0556 C10H10N2S+ 1 190.0559 -1.54
219.0583 C11H11N2OS+ 1 219.0587 -1.84
220.0665 C11H12N2OS+ 1 220.0665 0.05
253.0467 C11H13N2OS2+ 1 253.0464 1.18
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
56.0492 594273.7 275
57.057 318506.8 147
58.0649 75821.9 35
72.0443 4641 2
86.06 2157743.2 999
87.0678 969630.3 448
118.0322 10457.7 4
136.0216 79003 36
148.0215 8809.8 4
149.0294 3972.1 1
162.037 5672.8 2
163.0323 23273.5 10
163.045 18545.6 8
165.9779 374314.1 173
166.9858 62301.7 28
167.9935 177139.4 82
175.0327 4869.3 2
176.0397 6100.6 2
190.0556 5702.1 2
219.0583 4104.8 1
220.0665 25214.9 11
253.0467 20637 9
//
