ACCESSION: MSBNK-Eawag-EQ01122407
RECORD_TITLE: Cymiazole; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-055f-4900000000-378a40c8b8e1a411b8a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.06
53.0387 C4H5+ 1 53.0386 2.63
56.0494 C3H6N+ 1 56.0495 -0.51
57.9874 C2H2S+ 1 57.9872 3.2
58.995 C2H3S+ 1 58.995 0.56
65.0386 C5H5+ 1 65.0386 -0.27
70.9951 C3H3S+ 1 70.995 1.75
72.0029 C3H4S+ 1 72.0028 1.56
72.9983 C2H3NS+ 1 72.9981 3.71
77.0386 C6H5+ 1 77.0386 0.35
79.0543 C6H7+ 1 79.0542 0.71
80.0492 C5H6N+ 1 80.0495 -3.6
86.006 C3H4NS+ 1 86.0059 1.16
88.0218 C3H6NS+ 1 88.0215 2.69
91.0543 C7H7+ 1 91.0542 0.43
93.0576 C6H7N+ 1 93.0573 3.22
93.07 C7H9+ 1 93.0699 1.05
100.0217 C4H6NS+ 1 100.0215 1.41
103.0543 C8H7+ 1 103.0542 0.29
105.0451 C6H5N2+ 1 105.0447 3.58
105.07 C8H9+ 1 105.0699 1.42
116.0496 C8H6N+ 1 116.0495 1.29
117.0576 C8H7N+ 1 117.0573 2.27
118.0655 C8H8N+ 1 118.0651 3.49
120.0808 C8H10N+ 1 120.0808 0.54
129.0574 C9H7N+ 1 129.0573 0.82
130.0652 C9H8N+ 1 130.0651 0.35
131.0727 C9H9N+ 1 131.073 -2.08
132.0807 C9H10N+ 1 132.0808 -0.2
142.0654 C10H8N+ 1 142.0651 1.69
143.0732 C10H9N+ 1 143.073 1.49
144.0809 C10H10N+ 1 144.0808 1.07
145.0762 C9H9N2+ 1 145.076 0.89
155.0607 C10H7N2+ 1 155.0604 2.05
156.0682 C10H8N2+ 1 156.0682 -0.2
162.0366 C9H8NS+ 1 162.0372 -3.82
171.092 C11H11N2+ 1 171.0917 1.67
173.03 C10H7NS+ 1 173.0294 3.6
176.0531 C10H10NS+ 1 176.0528 1.58
189.0487 C10H9N2S+ 1 189.0481 2.96
203.0646 C11H11N2S+ 1 203.0637 4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
51.023 5388879.5 80
53.0387 8893959 133
56.0494 2154904.2 32
57.9874 2091534.2 31
58.995 18129820 271
65.0386 5541636 82
70.9951 2970406 44
72.0029 8700046 130
72.9983 1795387.6 26
77.0386 43955940 657
79.0543 30680422 459
80.0492 3037246.2 45
86.006 14471497 216
88.0218 2188130.2 32
91.0543 28653718 428
93.0576 3387369 50
93.07 7779036 116
100.0217 17334604 259
103.0543 27237216 407
105.0451 15365895 229
105.07 36888868 552
116.0496 3100801.5 46
117.0576 7679681.5 114
118.0655 7149905.5 107
120.0808 24891742 372
129.0574 4987385.5 74
130.0652 57548388 861
131.0727 16549581 247
132.0807 3685239.2 55
142.0654 9005537 134
143.0732 13724192 205
144.0809 66748484 999
145.0762 5855551 87
155.0607 3998536 59
156.0682 24704538 369
162.0366 8290213 124
171.092 7896540.5 118
173.03 7617348.5 114
176.0531 3238407.8 48
189.0487 5921224.5 88
203.0646 4263155 63
//
