ACCESSION: MSBNK-Eawag-EQ337506
RECORD_TITLE: 2-Hydroxybenzothiazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3375
CH$NAME: 2-Hydroxybenzothiazole
CH$NAME: 2-Benzothiazolol
CH$NAME: 3H-1,3-benzothiazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H5NOS
CH$EXACT_MASS: 151.00918
CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2
CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
CH$LINK: CAS
934-34-9
CH$LINK: CHEBI
115196
CH$LINK: PUBCHEM
CID:13625
CH$LINK: INCHIKEY
YEDUAINPPJYDJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13036
CH$LINK: COMPTOX
DTXSID6061315
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 152.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0giu-8900000000-d9c8bde35644ee90f45a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.7
53.0386 C4H5+ 1 53.0386 -0.31
63.0229 C5H3+ 1 63.0229 -0.58
64.0181 C4H2N+ 1 64.0182 -1.18
64.0306 C5H4+ 1 64.0308 -1.59
65.0386 C5H5+ 1 65.0386 -0.1
67.0416 C4H5N+ 1 67.0417 -0.75
68.9793 C3HS+ 1 68.9793 -0.98
78.0463 C6H6+ 1 78.0464 -1.05
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 -0.26
82.995 C4H3S+ 1 82.995 0.51
90.0339 C6H4N+ 1 90.0338 0.38
91.0417 C6H5N+ 1 91.0417 0.21
92.0495 C6H6N+ 1 92.0495 -0.17
92.9793 C5HS+ 1 92.9793 -0.94
97.0107 C5H5S+ 1 97.0106 0.13
106.0287 C6H4NO+ 1 106.0287 0
106.995 C6H3S+ 1 106.995 0.21
108.0027 C6H4S+ 1 108.0028 -0.95
108.0443 C6H6NO+ 1 108.0444 -0.46
109.0107 C6H5S+ 1 109.0106 0.11
110.0185 C6H6S+ 1 110.0185 0.34
119.0366 C7H5NO+ 1 119.0366 0.21
123.0138 C6H5NS+ 1 123.0137 0.72
124.0216 C6H6NS+ 1 124.0215 0.27
132.998 C7H3NS+ 1 132.9981 -0.84
134.0059 C7H4NS+ 1 134.0059 -0.27
135.0013 C6H3N2S+ 1 135.0011 0.92
136.0392 C7H6NO2+ 1 136.0393 -0.62
146.0349 C7H4N3O+ 1 146.0349 -0.06
150.0006 C7H4NOS+ 1 150.0008 -1.14
151.0087 C7H5NOS+ 1 151.0086 0.69
152.0165 C7H6NOS+ 1 152.0165 0.06
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
51.0228 194699.5 2
53.0386 873915.9 13
63.0229 1145537 17
64.0181 106884.3 1
64.0306 248994.1 3
65.0386 32714400 487
67.0416 97185.8 1
68.9793 1297128.9 19
78.0463 74145.3 1
80.0494 66971628 999
81.0335 678472.1 10
82.995 178918 2
90.0339 13591170 202
91.0417 10508066 156
92.0495 40791060 608
92.9793 91469 1
97.0107 11801518 176
106.0287 75858.6 1
106.995 925473.3 13
108.0027 678823.8 10
108.0443 386966.8 5
109.0107 36957060 551
110.0185 85998.8 1
119.0366 43502976 648
123.0138 194553.4 2
124.0216 50573492 754
132.998 185338.1 2
134.0059 5958605 88
135.0013 87332.8 1
136.0392 274650.7 4
146.0349 605826.9 9
150.0006 75012.4 1
151.0087 95277.1 1
152.0165 45171320 673
//
