ACCESSION: MSBNK-Eawag-EQ01122409
RECORD_TITLE: Cymiazole; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11224
CH$NAME: Cymiazole
CH$NAME: N-(2,4-dimethylphenyl)-3-methyl-1,3-thiazol-2-imine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14N2S
CH$EXACT_MASS: 218.0878
CH$SMILES: CC1=CC(=C(C=C1)N=C2N(C=CS2)C)C
CH$IUPAC: InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3
CH$LINK: CAS
61676-87-7
CH$LINK: PUBCHEM
CID:43714
CH$LINK: INCHIKEY
YUAUPYJCVKNAEC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
24541194
AC$INSTRUMENT: Exploris 240 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 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-244
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 4.141 min
MS$FOCUSED_ION: BASE_PEAK 219.095
MS$FOCUSED_ION: PRECURSOR_M/Z 219.095
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 3.11.0.1
PK$SPLASH: splash10-0ufr-9400000000-4eee9829ee6fb15fd192
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.04
53.0386 C4H5+ 1 53.0386 0.62
57.9872 C2H2S+ 1 57.9872 -0.22
58.995 C2H3S+ 1 58.995 0.17
65.0385 C5H5+ 1 65.0386 -0.5
70.9951 C3H3S+ 1 70.995 1.21
72.0031 C3H4S+ 1 72.0028 4
77.0386 C6H5+ 1 77.0386 0.55
78.0466 C6H6+ 1 78.0464 2.24
79.0545 C6H7+ 1 79.0542 3.9
80.0496 C5H6N+ 1 80.0495 1.74
86.0059 C3H4NS+ 1 86.0059 -0.43
89.0387 C7H5+ 1 89.0386 1.63
90.0467 C7H6+ 1 90.0464 3.01
91.0542 C7H7+ 1 91.0542 0.09
102.0466 C8H6+ 1 102.0464 2.06
103.0542 C8H7+ 1 103.0542 -0.23
104.0492 C7H6N+ 1 104.0495 -2.38
105.0447 C6H5N2+ 1 105.0447 -0.27
115.0545 C9H7+ 1 115.0542 2.05
116.05 C8H6N+ 1 116.0495 4.57
117.0575 C8H7N+ 1 117.0573 1.42
118.0653 C8H8N+ 1 118.0651 1.36
129.0576 C9H7N+ 1 129.0573 2.35
130.0651 C9H8N+ 1 130.0651 -0.23
142.0654 C10H8N+ 1 142.0651 2.01
143.0729 C10H9N+ 1 143.073 -0.65
144.0813 C10H10N+ 1 144.0808 3.29
155.0607 C10H7N2+ 1 155.0604 2.05
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
51.0229 36393920 781
53.0386 17274176 370
57.9872 8585322 184
58.995 15697542 337
65.0385 16702220 358
70.9951 7691712.5 165
72.0031 3801711 81
77.0386 46518980 999
78.0466 6638223.5 142
79.0545 8584853 184
80.0496 2411217.8 51
86.0059 10204514 219
89.0387 8202774.5 176
90.0467 3558409.8 76
91.0542 25719322 552
102.0466 6442675.5 138
103.0542 17030504 365
104.0492 3868083.5 83
105.0447 15553613 334
115.0545 11999663 257
116.05 4888321 104
117.0575 7351548 157
118.0653 4974303.5 106
129.0576 4071593.2 87
130.0651 20579088 441
142.0654 4340179 93
143.0729 8808741 189
144.0813 3974168 85
155.0607 4467981.5 95
//
