ACCESSION: MSBNK-Eawag-EQ01121705
RECORD_TITLE: Chromafenozide; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-004i-1900000000-38a80bd31d314f867fb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.37
  65.0385 C5H5+ 1 65.0386 -1.11
  77.0384 C6H5+ 1 77.0386 -2.24
  79.0542 C6H7+ 1 79.0542 -0.75
  91.0542 C7H7+ 1 91.0542 -0.12
  103.0541 C8H7+ 1 103.0542 -1.5
  105.0698 C8H9+ 1 105.0699 -0.52
  107.0488 C7H7O+ 1 107.0491 -3.54
  117.07 C9H9+ 1 117.0699 1.17
  119.0491 C8H7O+ 1 119.0491 0.05
  119.0854 C9H11+ 1 119.0855 -0.86
  123.0804 C8H11O+ 1 123.0804 -0.51
  129.0697 C10H9+ 1 129.0699 -1.3
  132.0569 C9H8O+ 1 132.057 -0.46
  133.0647 C9H9O+ 1 133.0648 -0.67
  133.0765 C8H9N2+ 1 133.076 3.32
  147.044 C9H7O2+ 1 147.0441 -0.57
  147.0801 C10H11O+ 1 147.0804 -2.08
  175.0753 C11H11O2+ 1 175.0754 -0.33
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0178 865495.9 22
  65.0385 424325 11
  77.0384 573089.4 15
  79.0542 1841209.9 48
  91.0542 7718161 203
  103.0541 1299038.8 34
  105.0698 6660384.5 175
  107.0488 480602.2 12
  117.07 1802422.2 47
  119.0491 4943006 130
  119.0854 5715537 150
  123.0804 649839.1 17
  129.0697 810567.6 21
  132.0569 1756638.2 46
  133.0647 2762893.2 72
  133.0765 743102.1 19
  147.044 8986312 236
  147.0801 4220267.5 111
  175.0753 37953964 999
//