ACCESSION: MSBNK-LCSB-LU122806
RECORD_TITLE: 2-Methyl-4-isothiazolin-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 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 2003
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2001
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 4140147.5
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-9800000000-71b1c32a7a84333668aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0
53.0022 C3HO+ 1 53.0022 0.7
54.0339 C3H4N+ 1 54.0338 0.55
55.0179 C3H3O+ 1 55.0178 1.58
56.9794 C2HS+ 1 56.9793 0.49
57.9872 C2H2S+ 1 57.9872 -0.39
58.0288 C2H4NO+ 1 58.0287 0.36
58.995 C2H3S+ 1 58.995 0.32
59.9665 COS+ 1 59.9664 0.64
59.9903 CH2NS+ 1 59.9902 0.93
61.0107 C2H5S+ 1 61.0106 0.37
62.0059 CH4NS+ 1 62.0059 0.1
68.9793 C3HS+ 1 68.9793 -0.32
69.0335 C4H5O+ 1 69.0335 0.38
69.9746 C2NS+ 1 69.9746 0.11
70.995 C3H3S+ 1 70.995 -0.03
72.0444 C3H6NO+ 1 72.0444 -0.38
72.9981 C2H3NS+ 1 72.9981 -0.15
73.0106 C3H5S+ 1 73.0106 -0.19
74.0058 C2H4NS+ 1 74.0059 -1.19
83.0367 C4H5NO+ 1 83.0366 1.35
83.9904 C3H2NS+ 1 83.9902 1.43
84.9743 C3HOS+ 1 84.9743 0.35
86.99 C3H3OS+ 1 86.9899 1
88.0216 C3H6NS+ 1 88.0215 0.16
98.0059 C4H4NS+ 1 98.0059 0.52
98.9899 C4H3OS+ 1 98.9899 0.3
100.993 C3H3NOS+ 1 100.993 0.55
114.001 C4H4NOS+ 1 114.0008 1.49
116.0165 C4H6NOS+ 1 116.0165 0.35
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
52.0182 12277.5 8
53.0022 50058.3 32
54.0339 84964.5 55
55.0179 9458.5 6
56.9794 20202.4 13
57.9872 21359.7 13
58.0288 193544.5 126
58.995 67185.4 43
59.9665 13348.6 8
59.9903 19863.7 12
61.0107 34221.7 22
62.0059 19779.2 12
68.9793 18382.9 11
69.0335 57902.2 37
69.9746 71669.5 46
70.995 637849.7 416
72.0444 10120.6 6
72.9981 49325.5 32
73.0106 110448.1 72
74.0058 3394.9 2
83.0367 3566.6 2
83.9904 6360 4
84.9743 224097.6 146
86.99 23923.9 15
88.0216 25886.7 16
98.0059 209880.6 136
98.9899 209284.3 136
100.993 464893.5 303
114.001 11551 7
116.0165 1531231 999
//
