ACCESSION: MSBNK-LCSB-LU122805
RECORD_TITLE: 2-Methyl-4-isothiazolin-3-one; LC-ESI-QFT; MS2; CE: 75; 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 2004
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2002
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 4459582.625
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-5900000000-e904f67d0b5fe2816e08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.07
53.0022 C3HO+ 1 53.0022 0.7
54.0339 C3H4N+ 1 54.0338 0.69
55.0179 C3H3O+ 1 55.0178 0.26
56.9794 C2HS+ 1 56.9793 0.96
57.9872 C2H2S+ 1 57.9872 0.8
58.0288 C2H4NO+ 1 58.0287 0.36
58.995 C2H3S+ 1 58.995 -0.45
59.9664 COS+ 1 59.9664 -0.38
59.9901 CH2NS+ 1 59.9902 -1.61
61.0106 C2H5S+ 1 61.0106 -0.07
62.006 CH4NS+ 1 62.0059 1.03
68.9793 C3HS+ 1 68.9793 0.01
69.0335 C4H5O+ 1 69.0335 0.05
69.9746 C2NS+ 1 69.9746 0
70.995 C3H3S+ 1 70.995 -0.03
72.0444 C3H6NO+ 1 72.0444 -0.17
72.998 C2H3NS+ 1 72.9981 -0.99
73.0106 C3H5S+ 1 73.0106 -0.29
74.0058 C2H4NS+ 1 74.0059 -0.98
83.0365 C4H5NO+ 1 83.0366 -0.21
83.9902 C3H2NS+ 1 83.9902 -1.03
84.9743 C3HOS+ 1 84.9743 0.44
86.99 C3H3OS+ 1 86.9899 0.47
88.0216 C3H6NS+ 1 88.0215 0.33
98.0059 C4H4NS+ 1 98.0059 0.52
98.9899 C4H3OS+ 1 98.9899 0.38
100.993 C3H3NOS+ 1 100.993 0.62
114.0009 C4H4NOS+ 1 114.0008 0.42
116.0165 C4H6NOS+ 1 116.0165 0.28
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
52.0182 8082.3 2
53.0022 17232.4 6
54.0339 63406.3 23
55.0179 7120.2 2
56.9794 10757.8 3
57.9872 8108.1 2
58.0288 105606.4 38
58.995 44095.7 16
59.9664 7577.5 2
59.9901 12413.5 4
61.0106 31444.8 11
62.006 15577.9 5
68.9793 17774 6
69.0335 46059.7 16
69.9746 44891.9 16
70.995 552152 202
72.0444 9032 3
72.998 15963.3 5
73.0106 150634.9 55
74.0058 5228.6 1
83.0365 3875.7 1
83.9902 3628.2 1
84.9743 148536.8 54
86.99 29070 10
88.0216 39598.6 14
98.0059 252738.3 92
98.9899 278774.5 102
100.993 314156.1 114
114.0009 7995.9 2
116.0165 2729453.5 999
//
