ACCESSION: MSBNK-LCSB-LU136805
RECORD_TITLE: 2-Amino-6-methoxybenzothiazole; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1368
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5838
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5837
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-Amino-6-methoxybenzothiazole
CH$NAME: 6-methoxy-1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H8N2OS
CH$EXACT_MASS: 180.0357
CH$SMILES: COC1=CC2=C(C=C1)N=C(N)S2
CH$IUPAC: InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
CH$LINK: CAS
1747-60-0
CH$LINK: PUBCHEM
CID:15630
CH$LINK: INCHIKEY
KZHGPDSVHSDCMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14869
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.161 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 181.043
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24094383.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-014r-0900000000-e7abfeec6ba808651a45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.9904 CH2NS+ 1 59.9902 2.52
65.0386 C5H5+ 1 65.0386 -0.33
67.0416 C4H5N+ 1 67.0417 -0.45
67.0543 C5H7+ 1 67.0542 0.42
69.0448 C3H5N2+ 1 69.0447 1.23
69.0573 C4H7N+ 1 69.0573 0.41
79.0416 C5H5N+ 1 79.0417 -0.64
80.0494 C5H6N+ 1 80.0495 -0.64
81.0572 C5H7N+ 1 81.0573 -1.62
83.9903 C3H2NS+ 1 83.9902 0.06
93.0574 C6H7N+ 1 93.0573 0.74
94.0651 C6H8N+ 1 94.0651 0.02
95.0492 C6H7O+ 1 95.0491 0.35
96.0028 C5H4S+ 1 96.0028 0.04
97.0523 C5H7NO+ 1 97.0522 0.83
98.006 C4H4NS+ 1 98.0059 1.23
105.0447 C6H5N2+ 1 105.0447 0.17
107.0366 C6H5NO+ 1 107.0366 0.09
108.0443 C6H6NO+ 1 108.0444 -0.86
108.0556 C7H8O+ 1 108.057 -12.68
109.0107 C6H5S+ 1 109.0106 0.76
110.0059 C5H4NS+ 1 110.0059 0.33
110.0601 C6H8NO+ 1 110.06 0.63
111.0138 C5H5NS+ 1 111.0137 0.3
111.0262 C6H7S+ 1 111.0263 -1.24
120.9981 C6H3NS+ 1 120.9981 0.22
122.0059 C6H4NS+ 1 122.0059 0.12
122.0601 C7H8NO+ 1 122.06 0.2
123.0136 C6H5NS+ 1 123.0137 -0.65
123.0678 C7H9NO+ 1 123.0679 -0.14
123.9978 C6H4OS+ 1 123.9977 0.47
126.0373 C6H8NS+ 1 126.0372 0.47
133.0397 C7H5N2O+ 1 133.0396 0.75
137.0169 C6H5N2S+ 1 137.0168 0.4
138.0246 C6H6N2S+ 1 138.0246 0.2
139.0086 C6H5NOS+ 1 139.0086 0.04
139.0212 C7H7OS+ 1 139.0212 -0.42
148.0631 C8H8N2O+ 1 148.0631 -0.29
149.0168 C7H5N2S+ 1 149.0168 -0.02
150.0247 C7H6N2S+ 1 150.0246 0.41
151.0322 C7H7N2S+ 1 151.0324 -1.6
152.0166 C7H6NOS+ 1 152.0165 0.88
154.0322 C7H8NOS+ 1 154.0321 0.51
165.0121 C7H5N2OS+ 1 165.0117 2.08
166.0196 C7H6N2OS+ 1 166.0195 0.15
180.035 C8H8N2OS+ 1 180.0352 -1.02
181.043 C8H9N2OS+ 1 181.043 -0.15
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
59.9904 21997.7 2
65.0386 33414.4 3
67.0416 42437.3 4
67.0543 22139.7 2
69.0448 20458.7 1
69.0573 11978.9 1
79.0416 46587.7 4
80.0494 29322.1 2
81.0572 11523.9 1
83.9903 10790 1
93.0574 51697.1 4
94.0651 33978.3 3
95.0492 220405.3 21
96.0028 256624.6 24
97.0523 33261 3
98.006 12723.7 1
105.0447 45187.9 4
107.0366 46144.1 4
108.0443 30697.7 2
108.0556 17878.4 1
109.0107 15933 1
110.0059 44356.8 4
110.0601 71018.7 6
111.0138 580528.6 55
111.0262 38716.8 3
120.9981 26706.1 2
122.0059 57608.7 5
122.0601 110388.5 10
123.0136 40616 3
123.0678 12883.2 1
123.9978 138047.8 13
126.0373 13523.3 1
133.0397 84849.4 8
137.0169 41015 3
138.0246 5950850.5 569
139.0086 87999.5 8
139.0212 266533.5 25
148.0631 114501.7 10
149.0168 62161.9 5
150.0247 537022.5 51
151.0322 10808 1
152.0166 13869 1
154.0322 170142.3 16
165.0121 41179.4 3
166.0196 10439834 999
180.035 19001.2 1
181.043 1917276.9 183
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