ACCESSION: MSBNK-Eawag-EQ01121706
RECORD_TITLE: Chromafenozide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00mp-4900000000-5765523eba7124a2054d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.3
  65.0385 C5H5+ 1 65.0386 -0.53
  77.0384 C6H5+ 1 77.0386 -1.85
  79.0542 C6H7+ 1 79.0542 -0.56
  91.0542 C7H7+ 1 91.0542 -0.2
  93.0697 C7H9+ 1 93.0699 -1.46
  95.0492 C6H7O+ 1 95.0491 0.55
  103.0543 C8H7+ 1 103.0542 0.28
  104.0623 C8H8+ 1 104.0621 2.78
  105.0698 C8H9+ 1 105.0699 -0.52
  105.0785 C4H11NO2+ 1 105.0784 0.78
  107.0491 C7H7O+ 1 107.0491 -0.47
  115.0544 C9H7+ 1 115.0542 1.34
  117.0699 C9H9+ 1 117.0699 0.39
  119.0492 C8H7O+ 1 119.0491 0.63
  119.0854 C9H11+ 1 119.0855 -0.66
  123.0808 C8H11O+ 1 123.0804 2.9
  128.0621 C10H8+ 1 128.0621 0.34
  129.07 C10H9+ 1 129.0699 1.19
  131.0492 C9H7O+ 1 131.0491 0.45
  132.0568 C9H8O+ 1 132.057 -1.5
  133.0648 C9H9O+ 1 133.0648 0.25
  133.0762 C8H9N2+ 1 133.076 1.49
  137.0599 C8H9O2+ 1 137.0597 1.25
  147.0439 C9H7O2+ 1 147.0441 -0.78
  147.0803 C10H11O+ 1 147.0804 -1.15
  175.0753 C11H11O2+ 1 175.0754 -0.41
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0178 1582503.2 86
  65.0385 1534297.1 83
  77.0384 1798250.4 98
  79.0542 4248603 231
  91.0542 18329884 999
  93.0697 531171.7 28
  95.0492 308684.1 16
  103.0543 2913211.2 158
  104.0623 860591.9 46
  105.0698 7466606 406
  105.0785 443377.8 24
  107.0491 874555.2 47
  115.0544 402651.6 21
  117.0699 3016944.8 164
  119.0492 6338942.5 345
  119.0854 5654565.5 308
  123.0808 282037.9 15
  128.0621 949019.4 51
  129.07 947073.5 51
  131.0492 688538.4 37
  132.0568 2284640.5 124
  133.0648 957429.3 52
  133.0762 613880.1 33
  137.0599 487337.7 26
  147.0439 9618643 524
  147.0803 2739808.5 149
  175.0753 10799427 588
//