ACCESSION: MSBNK-Eawag-EQ01122405
RECORD_TITLE: Cymiazole; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0g4l-1930000000-bd5cf8e299cbcebd6c75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
58.9949 C2H3S+ 1 58.995 -1.64
61.0106 C2H5S+ 1 61.0106 -0.44
72.9979 C2H3NS+ 1 72.9981 -1.72
73.0105 C3H5S+ 1 73.0106 -1.76
79.0541 C6H7+ 1 79.0542 -1.32
88.0216 C3H6NS+ 1 88.0215 0.26
91.0543 C7H7+ 1 91.0542 0.76
93.07 C7H9+ 1 93.0699 0.89
100.0216 C4H6NS+ 1 100.0215 0.26
103.0545 C8H7+ 1 103.0542 2.29
105.0699 C8H9+ 1 105.0699 0.47
117.0576 C8H7N+ 1 117.0573 2.2
119.0853 C9H11+ 1 119.0855 -2.19
120.0808 C8H10N+ 1 120.0808 0.35
130.065 C9H8N+ 1 130.0651 -0.94
131.0729 C9H9N+ 1 131.073 -0.1
132.0805 C9H10N+ 1 132.0808 -2.05
143.0729 C10H9N+ 1 143.073 -0.01
144.0808 C10H10N+ 1 144.0808 0.01
146.0966 C10H12N+ 1 146.0964 1.09
156.0685 C10H8N2+ 1 156.0682 2.05
163.0454 C9H9NS+ 1 163.045 2.11
164.0527 C9H10NS+ 1 164.0528 -0.96
171.0917 C11H11N2+ 1 171.0917 0.34
176.0525 C10H10NS+ 1 176.0528 -2.06
177.061 C10H11NS+ 1 177.0607 1.93
186.1153 C12H14N2+ 1 186.1151 0.67
187.0455 C11H9NS+ 1 187.045 2.61
188.053 C11H10NS+ 1 188.0528 0.83
189.0479 C10H9N2S+ 1 189.0481 -0.84
203.0638 C11H11N2S+ 1 203.0637 0.32
204.0719 C11H12N2S+ 1 204.0716 1.75
219.0952 C12H15N2S+ 1 219.095 0.71
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
56.0495 7741580 54
58.9949 6116772 43
61.0106 5889673 41
72.9979 5052484.5 35
73.0105 3244939 23
79.0541 5962619.5 42
88.0216 32151572 228
91.0543 5260447 37
93.07 4250193.5 30
100.0216 49340292 349
103.0545 4434768.5 31
105.0699 62398904 442
117.0576 6358176.5 45
119.0853 2469722 17
120.0808 59808956 424
130.065 13383656 94
131.0729 36134704 256
132.0805 9551268 67
143.0729 33334164 236
144.0808 71798256 509
146.0966 2598833 18
156.0685 5909848.5 41
163.0454 14774517 104
164.0527 7506267.5 53
171.0917 93791328 665
176.0525 4209258.5 29
177.061 18822988 133
186.1153 4655521.5 33
187.0455 12453131 88
188.053 14551106 103
189.0479 19733600 139
203.0638 27213938 193
204.0719 29141376 206
219.0952 140862592 999
//
