ACCESSION: MSBNK-Eawag-EQ01121704
RECORD_TITLE: Chromafenozide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-a58ce223ee5d14c2a8bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -4.39
  79.0541 C6H7+ 1 79.0542 -1.43
  91.0544 C7H7+ 1 91.0542 2.23
  105.0698 C8H9+ 1 105.0699 -0.37
  117.0698 C9H9+ 1 117.0699 -0.46
  119.0494 C8H7O+ 1 119.0491 1.97
  119.0855 C9H11+ 1 119.0855 -0.6
  123.0804 C8H11O+ 1 123.0804 -0.14
  132.0571 C9H8O+ 1 132.057 0.81
  133.0648 C9H9O+ 1 133.0648 0.36
  133.0762 C8H9N2+ 1 133.076 1.14
  147.0441 C9H7O2+ 1 147.0441 0.26
  147.0805 C10H11O+ 1 147.0804 0.1
  175.0753 C11H11O2+ 1 175.0754 -0.33
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0176 374083.7 4
  79.0541 620811.4 7
  91.0544 1581140.5 18
  105.0698 3933551.2 46
  117.0698 531594.6 6
  119.0494 1538555 18
  119.0855 2946351.5 34
  123.0804 338676.2 4
  132.0571 515980.4 6
  133.0648 6209504 73
  133.0762 909686.1 10
  147.0441 5310931.5 62
  147.0805 2874017.2 33
  175.0753 84455096 999
//