MassBank Record: MSBNK-Eawag-EA028014
ACCESSION: MSBNK-Eawag-EA028014
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 280
CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI)
CH$NAME: 3(2H)-Isothiazolone, 5-chloro-2-methyl-
CH$NAME: 5-chloranyl-2-methyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C4H4ClNOS
CH$EXACT_MASS: 148.9702
CH$SMILES: c1(n(sc(c1)Cl)C)=O
CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
CH$LINK: CAS
26172-55-4
CH$LINK: PUBCHEM
CID:33344
CH$LINK: INCHIKEY
DHNRXBZYEKSXIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
30800
CH$LINK: COMPTOX
DTXSID9034286
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.9773
MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-060r-0900000000-b6601bfc44226804886f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.9951 C3H3S+ 1 70.995 0.74
78.0104 C2H5ClN+ 1 78.0105 -1.07
86.006 C3H4NS+ 1 86.0059 1.32
104.9561 C3H2ClS+ 1 104.956 0.43
106.0054 C3H5ClNO+ 1 106.0054 0.21
106.9717 C3H4ClS+ 1 106.9717 0.04
115.0086 C4H5NOS+ 1 115.0086 -0.31
116.9976 C4H4ClNO+ 1 116.9976 -0.02
118.9352 C3ClOS+ 1 118.9353 -0.59
120.951 C3H2ClOS+ 1 120.9509 0.08
121.9824 C3H5ClNS+ 1 121.9826 -1.02
132.9508 C4H2ClOS+ 1 132.9509 -0.83
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
70.9951 41202.4 135
78.0104 38086 125
86.006 57038.3 188
104.9561 140383.2 463
106.0054 63871.7 210
106.9717 277436.2 915
115.0086 180807.4 596
116.9976 57409 189
118.9352 67598.8 223
120.951 302720.1 999
121.9824 32042.7 105
132.9508 277586.9 916
//