ACCESSION: MSBNK-Eawag-EQ01121708
RECORD_TITLE: Chromafenozide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0gdl-9100000000-b92defec2c88db70c77b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.58
  51.0229 C4H3+ 1 51.0229 -0.12
  53.0386 C4H5+ 1 53.0386 0.03
  55.018 C3H3O+ 1 55.0178 2.48
  63.023 C5H3+ 1 63.0229 1.44
  65.0386 C5H5+ 1 65.0386 -0.41
  77.0385 C6H5+ 1 77.0386 -0.36
  78.0463 C6H6+ 1 78.0464 -0.89
  79.0541 C6H7+ 1 79.0542 -1.14
  89.0389 C7H5+ 1 89.0386 3.76
  91.0542 C7H7+ 1 91.0542 -0.45
  95.049 C6H7O+ 1 95.0491 -1.7
  103.0542 C8H7+ 1 103.0542 -0.17
  104.0623 C8H8+ 1 104.0621 2.26
  105.0446 C6H5N2+ 1 105.0447 -1.26
  105.07 C8H9+ 1 105.0699 0.72
  115.0541 C9H7+ 1 115.0542 -1.18
  117.0701 C9H9+ 1 117.0699 2.22
  128.0622 C10H8+ 1 128.0621 1.42
  131.049 C9H7O+ 1 131.0491 -1.18
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0151 505594.7 41
  51.0229 3924988.8 323
  53.0386 1922428.8 158
  55.018 491021.8 40
  63.023 676159.4 55
  65.0386 12110373 999
  77.0385 7743703.5 638
  78.0463 1155914.8 95
  79.0541 2867980.2 236
  89.0389 337066.8 27
  91.0542 10395401 857
  95.049 1610310.8 132
  103.0542 2826324 233
  104.0623 797498.7 65
  105.0446 2160586.2 178
  105.07 395345.9 32
  115.0541 1328923.8 109
  117.0701 245639.4 20
  128.0622 530049.8 43
  131.049 1300560.2 107
//