ACCESSION: MSBNK-Eawag-EA028005
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (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$SPLASH: splash10-0002-0900000000-93366869c316e358d884
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.34
58.995 C2H3S+ 1 58.995 0.55
59.9903 CH2NS+ 1 59.9902 1.39
62.9997 C2H4Cl+ 1 62.9996 1.36
67.0179 C4H3O+ 1 67.0178 0.88
70.9951 C3H3S+ 1 70.995 1.44
72.984 C3H2Cl+ 1 72.984 0.35
74.006 C2H4NS+ 1 74.0059 1.13
78.0106 C2H5ClN+ 1 78.0105 0.98
78.9405 CClS+ 1 78.9404 1.84
83.9665 C3OS+ 2 83.9664 1.35
84.9743 C3HOS+ 1 84.9743 0.56
86.006 C3H4NS+ 1 86.0059 0.85
87.0138 C3H5NS+ 1 87.0137 0.67
92.9562 C2H2ClS+ 1 92.956 1.67
94.9718 C2H4ClS+ 1 94.9717 0.89
95.9904 C4H2NS+ 1 95.9902 1.39
102.9405 C3ClS+ 1 102.9404 1.31
102.9946 C4H4ClO+ 1 102.9945 0.59
104.9561 C3H2ClS+ 1 104.956 0.62
106.0054 C3H5ClNO+ 1 106.0054 0.3
106.9718 C3H4ClS+ 1 106.9717 1.17
114.0009 C4H4NOS+ 1 114.0008 0.95
115.0088 C4H5NOS+ 1 115.0086 1.08
115.9898 C4H3ClNO+ 1 115.9898 -0.15
116.9977 C4H4ClNO+ 1 116.9976 0.66
118.9355 C3ClOS+ 1 118.9353 1.35
120.9511 C3H2ClOS+ 1 120.9509 1.74
121.9826 C3H5ClNS+ 1 121.9826 0.29
131.9675 C4H3ClNS+ 1 131.9669 4.74
132.951 C4H2ClOS+ 1 132.9509 0.75
134.9541 C3H2ClNOS+ 1 134.954 0.49
147.9621 C4H3ClNOS+ 1 147.9618 1.63
149.9776 C4H5ClNOS+ 1 149.9775 0.47
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
58.0288 489763.6 4
58.995 530156.5 4
59.9903 286049.5 2
62.9997 131902.2 1
67.0179 219100.2 1
70.9951 1152123 9
72.984 169223.2 1
74.006 218837.9 1
78.0106 710802.8 5
78.9405 439912.6 3
83.9665 211928.4 1
84.9743 316056.6 2
86.006 797278.6 6
87.0138 387933.7 3
92.9562 474706.1 3
94.9718 969376 7
95.9904 2577436.9 21
102.9405 427860.4 3
102.9946 812413.4 6
104.9561 1611278.4 13
106.0054 640453.8 5
106.9718 1258768 10
114.0009 275616.8 2
115.0088 6408925.5 52
115.9898 127499.1 1
116.9977 405507.4 3
118.9355 3572941.8 29
120.9511 1635068.8 13
121.9826 261691.4 2
131.9675 147761.7 1
132.951 783847.3 6
134.9541 3435343 28
147.9621 221617.8 1
149.9776 121741852.3 999
//
