ACCESSION: MSBNK-LCSB-LU122804
RECORD_TITLE: 2-Methyl-4-isothiazolin-3-one; LC-ESI-QFT; MS2; CE: 60; 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 2017
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2015
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3968322.984375
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-2900000000-e3d3dceca5df0fccae28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.71
54.0338 C3H4N+ 1 54.0338 -0.3
57.9871 C2H2S+ 1 57.9872 -1.04
58.0287 C2H4NO+ 1 58.0287 -0.23
58.9949 C2H3S+ 1 58.995 -0.84
59.9902 CH2NS+ 1 59.9902 -0.98
61.0106 C2H5S+ 1 61.0106 -0.13
62.0059 CH4NS+ 1 62.0059 -0.27
68.9793 C3HS+ 1 68.9793 -1.09
69.0334 C4H5O+ 1 69.0335 -0.83
69.9745 C2NS+ 1 69.9746 -0.76
70.995 C3H3S+ 1 70.995 -0.46
72.0443 C3H6NO+ 1 72.0444 -1.23
73.0106 C3H5S+ 1 73.0106 -0.5
84.9743 C3HOS+ 1 84.9743 0.08
86.9899 C3H3OS+ 1 86.9899 -0.14
88.0216 C3H6NS+ 1 88.0215 0.25
98.0059 C4H4NS+ 1 98.0059 0.06
98.9899 C4H3OS+ 1 98.9899 -0.08
100.993 C3H3NOS+ 1 100.993 0.02
114.001 C4H4NOS+ 1 114.0008 1.49
116.0164 C4H6NOS+ 1 116.0165 -0.24
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0023 6802.4 1
54.0338 30113 7
57.9871 7975.3 1
58.0287 50016 11
58.9949 17569.4 4
59.9902 9580.8 2
61.0106 23501.1 5
62.0059 7301.4 1
68.9793 10773.3 2
69.0334 23603.8 5
69.9745 19835.5 4
70.995 359145.2 85
72.0443 7114.8 1
73.0106 118562.1 28
84.9743 77070.4 18
86.9899 19558.1 4
88.0216 35635.5 8
98.0059 185380.3 43
98.9899 256205.5 60
100.993 151032.7 35
114.001 9289.6 2
116.0164 4214433 999
//
