ACCESSION: MSBNK-LCSB-LU033006
RECORD_TITLE: 1,2-Benzisothiazolin-3-one; 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 330
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6732
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6728
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 1,2-Benzisothiazolin-3-one
CH$NAME: 1,2-Benzisothiazol-3(2H)-one
CH$NAME: 1,2-benzothiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H5NOS
CH$EXACT_MASS: 151.0092
CH$SMILES: O=C1NSC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
CH$LINK: CAS
2634-33-5
CH$LINK: CHEBI
167099
CH$LINK: PUBCHEM
CID:17520
CH$LINK: INCHIKEY
DMSMPAJRVJJAGA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16567
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.912 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1364094.6875
MS$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$SPLASH: splash10-0pc0-2900000000-065c005c0cb8b252b87e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.76
63.023 C5H3+ 1 63.0229 0.56
65.0386 C5H5+ 1 65.0386 0.4
68.9795 C3HS+ 1 68.9793 1.57
80.0495 C5H6N+ 1 80.0495 0.7
81.0336 C5H5O+ 1 81.0335 1.55
90.0339 C6H4N+ 1 90.0338 1.36
92.0495 C6H6N+ 1 92.0495 0.46
97.0107 C5H5S+ 1 97.0106 0.69
105.0336 C7H5O+ 1 105.0335 1.35
106.9951 C6H3S+ 1 106.995 0.82
109.0108 C6H5S+ 1 109.0106 1.44
124.0217 C6H6NS+ 1 124.0215 0.9
134.006 C7H4NS+ 1 134.0059 1
135.998 C7H4OS+ 1 135.9977 1.86
152.0166 C7H6NOS+ 1 152.0165 1.15
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
53.0387 21239.2 87
63.023 12984.5 53
65.0386 36454.1 149
68.9795 6009.1 24
80.0495 81606 335
81.0336 7562.3 31
90.0339 70407.8 289
92.0495 2834.4 11
97.0107 7283.4 29
105.0336 177280 729
106.9951 25506 104
109.0108 235603.2 969
124.0217 4993.8 20
134.006 167855.1 690
135.998 5626.6 23
152.0166 242877.2 999
//
