ACCESSION: MSBNK-Eawag-EQ01122403
RECORD_TITLE: Cymiazole; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-014i-0090000000-f78384ad428e79dab011
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0215 C3H6NS+ 1 88.0215 -0.43
  100.0215 C4H6NS+ 1 100.0215 -0.65
  120.0813 C8H10N+ 1 120.0808 4.28
  144.0808 C10H10N+ 1 144.0808 0.12
  171.0919 C11H11N2+ 1 171.0917 1.58
  177.0599 C10H11NS+ 1 177.0607 -4.19
  204.0715 C11H12N2S+ 1 204.0716 -0.12
  219.0951 C12H15N2S+ 1 219.095 0.36
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  88.0215 7799404.5 7
  100.0215 10278460 10
  120.0813 3508166 3
  144.0808 3156872.5 3
  171.0919 11541775 11
  177.0599 2432512 2
  204.0715 24701692 25
  219.0951 982495552 999
//