ACCESSION: MSBNK-Eawag-EQ01121709
RECORD_TITLE: Chromafenozide; LC-ESI-QFT; MS2; CE: 180%; 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 11217

CH$NAME: Chromafenozide
CH$NAME: N`-tert-butyl-N`-(3,5-dimethylbenzoyl)-5-methyl-3,4-dihydro-2H-chromene-6-carbohydrazide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₀N₂O₃
CH$EXACT_MASS: 394.2256
CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C3=C(C=C2)OCCC3)C)C
CH$IUPAC: InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)
CH$LINK: CAS 143807-66-3
CH$LINK: CHEBI 38450
CH$LINK: KEGG C18515
CH$LINK: PUBCHEM CID:10157484
CH$LINK: INCHIKEY HPNSNYBUADCFDR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8332992

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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424
AC$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 9.562 min

MS$FOCUSED_ION: BASE_PEAK 395.233
MS$FOCUSED_ION: PRECURSOR_M/Z 395.2329
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$SPLASH: splash10-0gdi-9100000000-ec987892e4f9e6ae7af9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.12
  51.0229 C4H3+ 1 51.0229 -0.2
  53.0386 C4H5+ 1 53.0386 0.75
  63.0229 C5H3+ 1 63.0229 -1.04
  65.0385 C5H5+ 1 65.0386 -0.53
  77.0385 C6H5+ 1 77.0386 -0.46
  78.0463 C6H6+ 1 78.0464 -0.8
  79.0541 C6H7+ 1 79.0542 -1.81
  89.0389 C7H5+ 1 89.0386 3.76
  91.0542 C7H7+ 1 91.0542 -0.45
  95.0491 C6H7O+ 1 95.0491 -0.02
  103.054 C8H7+ 1 103.0542 -2.17
  105.0448 C6H5N2+ 1 105.0447 0.41
  115.0539 C9H7+ 1 115.0542 -2.5
  131.0494 C9H7O+ 1 131.0491 1.62
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0151 1578601.4 162
  51.0229 5108705.5 525
  53.0386 1530063 157
  63.0229 1026729.2 105
  65.0385 9714903 999
  77.0385 5456887.5 561
  78.0463 1314907 135
  79.0541 1028085.8 105
  89.0389 292652.8 30
  91.0542 2904724 298
  95.0491 1560079.4 160
  103.054 1474983.4 151
  105.0448 2130991.5 219
  115.0539 535552.9 55
  131.0494 596083.6 61
//