ACCESSION: MSBNK-CASMI_2016-SM881901
RECORD_TITLE: Methylchloroisothiazolinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8819
CH$NAME: Methylchloroisothiazolinone
CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one
CH$NAME: 5-Chloro-2-methyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C4H4ClNOS
CH$EXACT_MASS: 148.97021
CH$SMILES: CN1SC(Cl)=CC1=O
CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
CH$LINK: CAS
26172-55-4
CH$LINK: CHEBI
53621
CH$LINK: PUBCHEM
CID:33344
CH$LINK: INCHIKEY
DHNRXBZYEKSXIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
30800
CH$LINK: COMPTOX
DTXSID9034286
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.149 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 136.1119
MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-0900000000-60c74cf4ca6242c9a757
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0289 C2H4NO+ 1 58.0287 2.58
58.9952 C2H3S+ 1 58.995 2.86
59.9904 CH2NS+ 1 59.9902 2.44
63.9949 CH3ClN+ 1 63.9949 1.39
66.0106 CH5ClN+ 1 66.0105 1.4
70.9951 C3H3S+ 1 70.995 1.17
78.0105 C2H5ClN+ 1 78.0105 0.45
78.9404 CClS+ 1 78.9404 -0.08
86.0059 C3H4NS+ 1 86.0059 0.27
87.0137 C3H5NS+ 1 87.0137 -0.65
92.9559 C2H2ClS+ 1 92.956 -0.97
94.9717 C2H4ClS+ 1 94.9717 0
95.9902 C4H2NS+ 1 95.9902 0.04
102.9404 C3ClS+ 1 102.9404 0.24
102.9946 C4H4ClO+ 1 102.9945 0.41
104.956 C3H2ClS+ 1 104.956 0.09
106.0054 C3H5ClNO+ 1 106.0054 0.28
106.9717 C3H4ClS+ 1 106.9717 0.02
114.0008 C4H4NOS+ 1 114.0008 -0.36
115.0087 C4H5NOS+ 1 115.0086 0.24
116.9976 C4H4ClNO+ 1 116.9976 0.3
118.9353 C3ClOS+ 1 118.9353 0
120.9509 C3H2ClOS+ 1 120.9509 0.02
121.9824 C3H5ClNS+ 1 121.9826 -1.45
132.9509 C4H2ClOS+ 1 132.9509 -0.26
134.954 C3H2ClNOS+ 1 134.954 0.08
149.9775 C4H5ClNOS+ 1 149.9775 0.07
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
58.0289 357062.3 5
58.9952 230209.5 3
59.9904 195457.5 3
63.9949 78063.7 1
66.0106 74355.3 1
70.9951 419246.1 6
78.0105 264165.5 4
78.9404 133371.3 2
86.0059 302149.7 4
87.0137 78764.3 1
92.9559 124925 2
94.9717 314053.2 5
95.9902 609241.7 9
102.9404 80530.9 1
102.9946 180093.4 2
104.956 529567.4 8
106.0054 193761.7 3
106.9717 497389 8
114.0008 79899.3 1
115.0087 1288068.1 20
116.9976 150427.2 2
118.9353 685589.6 11
120.9509 457264 7
121.9824 98308.3 1
132.9509 314672 5
134.954 428210.2 6
149.9775 61362776 999
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