ACCESSION: MSBNK-UFZ-WANA2433213166PH
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 70%; 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 70 % (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-9200000000-b2cb1b7f83db43eb75c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.48
57.057 C3H7N+ 1 57.0573 -4.49
58.0649 C3H8N+ 1 58.0651 -4.51
68.0493 C4H6N+ 1 68.0495 -2.67
86.06 C4H8NO+ 1 86.06 -0.31
87.0678 C4H9NO+ 1 87.0679 -1.1
92.0495 C6H6N+ 1 92.0495 0.62
108.0028 C6H4S+ 1 108.0028 -0.02
109.0108 C6H5S+ 1 109.0106 1.72
118.032 C4H8NOS+ 1 118.0321 -0.54
122.006 C6H4NS+ 1 122.0059 0.63
135.0134 C7H5NS+ 1 135.0137 -2.19
136.0215 C7H6NS+ 1 136.0215 -0.16
138.9671 C6H3S2+ 1 138.9671 0.57
148.0216 C8H6NS+ 1 148.0215 0.41
149.0293 C8H7NS+ 1 149.0294 -0.52
162.0372 C9H8NS+ 1 162.0372 0.11
163.0323 C8H7N2S+ 1 163.0324 -0.71
163.045 C9H9NS+ 1 163.045 -0.07
165.978 C7H4NS2+ 1 165.978 -0.06
166.9858 C7H5NS2+ 1 166.9858 0.03
167.9936 C7H6NS2+ 1 167.9936 0.04
175.0324 C9H7N2S+ 1 175.0324 -0.37
190.0552 C10H10N2S+ 1 190.0559 -3.99
219.0582 C11H11N2OS+ 1 219.0587 -1.91
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0492 559749.9 381
57.057 327358.8 223
58.0649 88925 60
68.0493 5516.5 3
86.06 1465517 999
87.0678 511085.1 348
92.0495 4288.3 2
108.0028 25973.3 17
109.0108 3614.6 2
118.032 10245.5 6
122.006 17609.9 12
135.0134 7906.2 5
136.0215 61777.3 42
138.9671 8320.3 5
148.0216 4326.8 2
149.0293 4599.7 3
162.0372 7212.2 4
163.0323 16123.9 10
163.045 11560.1 7
165.978 310575.5 211
166.9858 58118.6 39
167.9936 103787.8 70
175.0324 7054.3 4
190.0552 2432.7 1
219.0582 5500.9 3
//
