MassBank Record: MSBNK-Eawag-EA028001
ACCESSION: MSBNK-Eawag-EA028001
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-060s-0900000000-22eb997c67427afb01ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.9952 C3H3S+ 1 70.995 2.29
78.0106 C2H5ClN+ 1 78.0105 1.88
94.9716 C2H4ClS+ 1 94.9717 -1.11
95.9906 C4H2NS+ 1 95.9902 3.47
104.9561 C3H2ClS+ 1 104.956 1.19
106.0052 C3H5ClNO+ 1 106.0054 -2.15
106.9717 C3H4ClS+ 1 106.9717 0.04
114.0005 C4H4NOS+ 1 114.0008 -2.47
115.0087 C4H5NOS+ 1 115.0086 0.9
116.9975 C4H4ClNO+ 1 116.9976 -0.62
118.9355 C3ClOS+ 1 118.9353 1.94
120.9511 C3H2ClOS+ 1 120.9509 1.49
132.951 C4H2ClOS+ 1 132.9509 0.38
149.977 C4H5ClNOS+ 1 149.9775 -3.06
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
70.9952 98582.8 172
78.0106 61366.8 107
94.9716 58681 102
95.9906 67573.8 118
104.9561 281361.6 491
106.0052 142491.7 249
106.9717 445922.7 779
114.0005 62801.3 109
115.0087 383701.8 670
116.9975 90874.1 158
118.9355 78147.8 136
120.9511 571651.8 999
132.951 378369.8 661
149.977 521549.6 911
//