ACCESSION: MSBNK-Eawag-EQ01122408
RECORD_TITLE: Cymiazole; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0kec-8900000000-7a870f4cf8087a02b857
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.19
53.0386 C4H5+ 1 53.0386 -0.17
57.9874 C2H2S+ 1 57.9872 3.39
58.995 C2H3S+ 1 58.995 -0.67
65.0387 C5H5+ 1 65.0386 1.61
70.9951 C3H3S+ 1 70.995 1.21
72.0029 C3H4S+ 1 72.0028 0.5
77.0386 C6H5+ 1 77.0386 0.45
78.0466 C6H6+ 1 78.0464 2.54
79.0543 C6H7+ 1 79.0542 0.61
80.0496 C5H6N+ 1 80.0495 1.83
86.006 C3H4NS+ 1 86.0059 1.78
89.0386 C7H5+ 1 89.0386 0.09
91.0542 C7H7+ 1 91.0542 -0.16
93.0574 C6H7N+ 1 93.0573 0.92
100.0216 C4H6NS+ 1 100.0215 0.57
102.0465 C8H6+ 1 102.0464 0.87
103.0542 C8H7+ 1 103.0542 0.22
104.0497 C7H6N+ 1 104.0495 2.46
105.0447 C6H5N2+ 1 105.0447 -0.49
105.0697 C8H9+ 1 105.0699 -2.14
115.0542 C9H7+ 1 115.0542 -0.2
116.0497 C8H6N+ 1 116.0495 2.14
117.0572 C8H7N+ 1 117.0573 -0.66
118.065 C8H8N+ 1 118.0651 -0.77
120.081 C8H10N+ 1 120.0808 2
129.0576 C9H7N+ 1 129.0573 2.35
130.0651 C9H8N+ 1 130.0651 0
131.0732 C9H9N+ 1 131.073 2.11
142.0656 C10H8N+ 1 142.0651 3.41
143.0728 C10H9N+ 1 143.073 -1.18
144.0808 C10H10N+ 1 144.0808 0.01
145.0763 C9H9N2+ 1 145.076 2.05
155.0605 C10H7N2+ 1 155.0604 1.07
156.0681 C10H8N2+ 1 156.0682 -0.88
162.0377 C9H8NS+ 1 162.0372 3.06
173.0296 C10H7NS+ 1 173.0294 1.48
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
51.0229 20284430 332
53.0386 13998672 229
57.9874 4478793 73
58.995 23008914 377
65.0387 9275259 152
70.9951 8242294 135
72.0029 7379274.5 120
77.0386 60935240 999
78.0466 4480312 73
79.0543 27716646 454
80.0496 5330741.5 87
86.006 14668521 240
89.0386 2711799.5 44
91.0542 33423640 547
93.0574 2917124 47
100.0216 5623367 92
102.0465 4434951.5 72
103.0542 25944920 425
104.0497 3793671.8 62
105.0447 22455280 368
105.0697 10276438 168
115.0542 12748938 209
116.0497 4927741 80
117.0572 11099884 181
118.065 7617006.5 124
120.081 4972089 81
129.0576 5135213 84
130.0651 54342152 890
131.0732 3188272.5 52
142.0656 7456641 122
143.0728 14382204 235
144.0808 20869994 342
145.0763 4890599.5 80
155.0605 6921712 113
156.0681 10082223 165
162.0377 2855473.8 46
173.0296 3646529.2 59
//
