ACCESSION: MSBNK-LCSB-LU136806
RECORD_TITLE: 2-Amino-6-methoxybenzothiazole; LC-ESI-QFT; MS2; CE: 90; 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 5827
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5824
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 18865901.0625
MS$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$SPLASH: splash10-00kr-1900000000-21d881678b35a3bb6244
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0308 C4H4+ 1 52.0308 0.61
53.0386 C4H5+ 1 53.0386 0.04
54.0338 C3H4N+ 1 54.0338 -0.16
59.99 CH2NS+ 1 59.9902 -3.65
65.0385 C5H5+ 1 65.0386 -0.57
67.0416 C4H5N+ 1 67.0417 -0.8
67.0541 C5H7+ 1 67.0542 -1.97
68.0495 C4H6N+ 1 68.0495 -0.13
68.9793 C3HS+ 1 68.9793 -0.87
69.0447 C3H5N2+ 1 69.0447 0.23
69.0572 C4H7N+ 1 69.0573 -0.91
69.9871 C3H2S+ 1 69.9872 -1.24
70.9949 C3H3S+ 1 70.995 -1
78.0337 C5H4N+ 1 78.0338 -1.68
79.0211 C2H7OS+ 1 79.0212 -1.42
79.0416 C5H5N+ 1 79.0417 -0.44
80.0494 C5H6N+ 1 80.0495 -0.83
81.0448 C4H5N2+ 1 81.0447 0.49
81.0573 C5H7N+ 1 81.0573 -0.4
84.0027 C4H4S+ 1 84.0028 -0.97
93.0572 C6H7N+ 1 93.0573 -0.74
94.065 C6H8N+ 1 94.0651 -1.61
95.0491 C6H7O+ 1 95.0491 -0.29
96.0028 C5H4S+ 1 96.0028 -0.6
97.0522 C5H7NO+ 1 97.0522 -0.35
98.0058 C4H4NS+ 1 98.0059 -0.64
105.0447 C6H5N2+ 1 105.0447 -0.19
107.0365 C6H5NO+ 1 107.0366 -0.84
108.0444 C6H6NO+ 1 108.0444 -0.01
109.0107 C6H5S+ 1 109.0106 0.41
110.0059 C5H4NS+ 1 110.0059 -0.02
110.0601 C6H8NO+ 1 110.06 0.21
111.0137 C5H5NS+ 1 111.0137 -0.46
120.9981 C6H3NS+ 1 120.9981 0.03
122.0059 C6H4NS+ 1 122.0059 -0.25
122.06 C7H8NO+ 1 122.06 -0.3
123.0137 C6H5NS+ 1 123.0137 -0.47
123.9977 C6H4OS+ 1 123.9977 -0.39
124.0216 C6H6NS+ 1 124.0215 0.24
133.0396 C7H5N2O+ 1 133.0396 -0.06
137.0169 C6H5N2S+ 1 137.0168 0.51
138.0245 C6H6N2S+ 1 138.0246 -0.58
139.0084 C6H5NOS+ 1 139.0086 -1.5
139.021 C7H7OS+ 1 139.0212 -1.3
148.0631 C8H8N2O+ 1 148.0631 -0.29
148.9929 C7H3NOS+ 1 148.993 -0.6
149.0168 C7H5N2S+ 1 149.0168 0.18
150.0246 C7H6N2S+ 1 150.0246 -0.2
151.0322 C7H7N2S+ 1 151.0324 -1.5
152.0163 C7H6NOS+ 1 152.0165 -1.33
154.0321 C7H8NOS+ 1 154.0321 -0.28
165.0116 C7H5N2OS+ 1 165.0117 -0.6
166.0194 C7H6N2OS+ 1 166.0195 -0.58
181.0429 C8H9N2OS+ 1 181.043 -0.57
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
52.0308 12370.5 1
53.0386 11644.2 1
54.0338 19449.8 2
59.99 35755.2 4
65.0385 55756.1 6
67.0416 210269.4 26
67.0541 39561.2 4
68.0495 9178.4 1
68.9793 12370.1 1
69.0447 24324.9 3
69.0572 13416.1 1
69.9871 39879.2 4
70.9949 12805.6 1
78.0337 8809.4 1
79.0211 8830.7 1
79.0416 116207.7 14
80.0494 88272.9 11
81.0448 13392 1
81.0573 10110.4 1
84.0027 43634.8 5
93.0572 44931.1 5
94.065 18698.6 2
95.0491 257014.7 32
96.0028 795088.1 99
97.0522 75315.1 9
98.0058 10219.3 1
105.0447 117154.5 14
107.0365 56034.7 7
108.0444 28495.4 3
109.0107 19037.7 2
110.0059 219313.4 27
110.0601 100676.9 12
111.0137 1902634.6 238
120.9981 89345.4 11
122.0059 73220.7 9
122.06 54876.6 6
123.0137 95785.9 12
123.9977 132578.3 16
124.0216 8977.1 1
133.0396 115757.4 14
137.0169 118041.4 14
138.0245 7972459 999
139.0084 118232.4 14
139.021 111963.9 14
148.0631 63811.9 7
148.9929 28965.4 3
149.0168 36077.1 4
150.0246 364862.2 45
151.0322 8801.5 1
152.0163 8135.2 1
154.0321 62472.6 7
165.0116 63907.3 8
166.0194 4995953.5 626
181.0429 364957.2 45
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