ACCESSION: MSBNK-Eawag-EQ01122404
RECORD_TITLE: Cymiazole; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-0490000000-5fdd6f9b918c4e5aed3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 1.33
  61.0108 C2H5S+ 1 61.0106 2.25
  72.9978 C2H3NS+ 1 72.9981 -3.6
  88.0216 C3H6NS+ 1 88.0215 0.35
  100.0216 C4H6NS+ 1 100.0215 0.65
  105.07 C8H9+ 1 105.0699 1.13
  120.0807 C8H10N+ 1 120.0808 -0.54
  130.0653 C9H8N+ 1 130.0651 1.64
  131.0729 C9H9N+ 1 131.073 -0.34
  143.073 C10H9N+ 1 143.073 0.31
  144.0807 C10H10N+ 1 144.0808 -0.84
  146.0971 C10H12N+ 1 146.0964 4.33
  163.0455 C9H9NS+ 1 163.045 3.24
  164.053 C9H10NS+ 1 164.0528 0.9
  171.0918 C11H11N2+ 1 171.0917 0.78
  177.061 C10H11NS+ 1 177.0607 2.1
  186.1149 C12H14N2+ 1 186.1151 -1.22
  187.0452 C11H9NS+ 1 187.045 0.9
  188.053 C11H10NS+ 1 188.0528 1.07
  189.0484 C10H9N2S+ 1 189.0481 1.58
  203.0638 C11H11N2S+ 1 203.0637 0.39
  204.0719 C11H12N2S+ 1 204.0716 1.83
  219.0952 C12H15N2S+ 1 219.095 0.78
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0495 7160702.5 15
  61.0108 2490245 5
  72.9978 3806519.5 8
  88.0216 26260496 58
  100.0216 34810692 76
  105.07 20768428 45
  120.0807 23010054 50
  130.0653 4035487.5 8
  131.0729 13591046 30
  143.073 12583695 27
  144.0807 22794320 50
  146.0971 3087270.5 6
  163.0455 6618560 14
  164.053 10243095 22
  171.0918 50013228 110
  177.061 11542160 25
  186.1149 5319838.5 11
  187.0452 8106843.5 17
  188.053 9253251 20
  189.0484 7528858 16
  203.0638 14777687 32
  204.0719 43038652 95
  219.0952 452089536 999
//