ACCESSION: MSBNK-LCSB-LU122803
RECORD_TITLE: 2-Methyl-4-isothiazolin-3-one; LC-ESI-QFT; MS2; CE: 45; 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 1228
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 2008
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2006
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-Methyl-4-isothiazolin-3-one
CH$NAME: 2-methyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C4H5NOS
CH$EXACT_MASS: 115.0092
CH$SMILES: CN1SC=CC1=O
CH$IUPAC: InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
CH$LINK: CAS
2682-20-4
CH$LINK: CHEBI
53620
CH$LINK: PUBCHEM
CID:39800
CH$LINK: INCHIKEY
BEGLCMHJXHIJLR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
36393
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 3.894 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 116.0165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4662009.734375
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: splash10-014i-0900000000-c20cc9689892a3738f16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.16
58.0287 C2H4NO+ 1 58.0287 -0.03
58.9949 C2H3S+ 1 58.995 -1.1
61.0107 C2H5S+ 1 61.0106 0.12
68.9793 C3HS+ 1 68.9793 -0.43
69.0335 C4H5O+ 1 69.0335 0.16
69.9746 C2NS+ 1 69.9746 0.11
70.995 C3H3S+ 1 70.995 -0.14
73.0107 C3H5S+ 1 73.0106 0.34
84.9742 C3HOS+ 1 84.9743 -0.37
86.9899 C3H3OS+ 1 86.9899 0.04
88.0217 C3H6NS+ 1 88.0215 1.46
98.0059 C4H4NS+ 1 98.0059 0.37
98.9899 C4H3OS+ 1 98.9899 0.38
100.9931 C3H3NOS+ 1 100.993 0.7
116.0165 C4H6NOS+ 1 116.0165 0.28
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
54.0338 5746.9 1
58.0287 7103.4 1
58.9949 8250.6 1
61.0107 8824.6 1
68.9793 5256 1
69.0335 5315.5 1
69.9746 6260.7 1
70.995 106430.1 22
73.0107 55411.5 11
84.9742 19133.1 3
86.9899 7647.4 1
88.0217 18562 3
98.0059 84681.1 17
98.9899 124636.7 25
100.9931 34424 7
116.0165 4811703.5 999
//
