ACCESSION: MSBNK-Eawag-EQ01122406
RECORD_TITLE: Cymiazole; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-05fu-1900000000-ed581b6cb4ed8f2aa0f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.33
58.9951 C2H3S+ 1 58.995 1.4
61.0106 C2H5S+ 1 61.0106 -0.63
72.0031 C3H4S+ 1 72.0028 4
72.9982 C2H3NS+ 1 72.9981 1.2
77.0386 C6H5+ 1 77.0386 0.05
79.0542 C6H7+ 1 79.0542 -0.35
86.006 C3H4NS+ 1 86.0059 1.43
88.0215 C3H6NS+ 1 88.0215 -0.34
91.0545 C7H7+ 1 91.0542 2.94
93.0699 C7H9+ 1 93.0699 0.32
100.0215 C4H6NS+ 1 100.0215 -0.5
103.0545 C8H7+ 1 103.0542 2.51
105.0448 C6H5N2+ 1 105.0447 0.96
105.0699 C8H9+ 1 105.0699 0.18
114.0251 C4H6N2S+ 1 114.0246 4.32
117.0577 C8H7N+ 1 117.0573 3.05
118.0649 C8H8N+ 1 118.0651 -1.74
119.0857 C9H11+ 1 119.0855 1.53
120.0809 C8H10N+ 1 120.0808 1.04
130.0653 C9H8N+ 1 130.0651 1.41
131.073 C9H9N+ 1 131.073 0.71
132.0812 C9H10N+ 1 132.0808 2.92
142.0653 C10H8N+ 1 142.0651 1.48
143.0729 C10H9N+ 1 143.073 -0.11
144.0809 C10H10N+ 1 144.0808 0.65
145.0762 C9H9N2+ 1 145.076 1.31
156.0681 C10H8N2+ 1 156.0682 -0.49
162.0372 C9H8NS+ 1 162.0372 0.14
163.045 C9H9NS+ 1 163.045 0.06
164.0532 C9H10NS+ 1 164.0528 2.21
171.0919 C11H11N2+ 1 171.0917 1.41
176.0527 C10H10NS+ 1 176.0528 -1.02
177.0607 C10H11NS+ 1 177.0607 0.21
187.045 C11H9NS+ 1 187.045 -0.08
188.0535 C11H10NS+ 1 188.0528 3.51
189.0482 C10H9N2S+ 1 189.0481 0.61
203.0642 C11H11N2S+ 1 203.0637 2.05
219.0952 C12H15N2S+ 1 219.095 0.5
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
56.0494 2459550.8 29
58.9951 7885910.5 95
61.0106 3062769 37
72.0031 3881750 47
72.9982 3827223.2 46
77.0386 8859358 107
79.0542 15946791 193
86.006 6854817 83
88.0215 14856364 180
91.0545 7111274.5 86
93.0699 8181631.5 99
100.0215 34436844 417
103.0545 13399995 162
105.0448 4088935 49
105.0699 69237520 840
114.0251 3494049 42
117.0577 6853620.5 83
118.0649 2391151.2 29
119.0857 2972676.2 36
120.0809 54985652 667
130.0653 21527286 261
131.073 34487648 418
132.0812 5146538.5 62
142.0653 3637571.8 44
143.0729 27319416 331
144.0809 82326168 999
145.0762 3894375 47
156.0681 16795066 203
162.0372 8312947 100
163.045 7644721 92
164.0532 4142560 50
171.0919 65069184 789
176.0527 4594541.5 55
177.0607 6233543 75
187.045 4126338.8 50
188.0535 9470170 114
189.0482 16048354 194
203.0642 22073986 267
219.0952 19279172 233
//
