ACCESSION: MSBNK-Eawag-EQ01121707
RECORD_TITLE: Chromafenozide; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-002f-9400000000-c1c51ea746e8d5840592
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.48
53.0387 C4H5+ 1 53.0386 1.9
55.0178 C3H3O+ 1 55.0178 -0.16
65.0386 C5H5+ 1 65.0386 -0.06
77.0386 C6H5+ 1 77.0386 -0.06
78.0466 C6H6+ 1 78.0464 2.23
79.0542 C6H7+ 1 79.0542 -0.85
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 0.1
95.049 C6H7O+ 1 95.0491 -1.86
103.0542 C8H7+ 1 103.0542 0.13
104.062 C8H8+ 1 104.0621 -0.82
105.0447 C6H5N2+ 1 105.0447 0.12
105.0696 C8H9+ 1 105.0699 -2.62
107.0492 C7H7O+ 1 107.0491 0.74
115.0541 C9H7+ 1 115.0542 -1.31
117.07 C9H9+ 1 117.0699 0.78
119.0491 C8H7O+ 1 119.0491 -0.08
119.0855 C9H11+ 1 119.0855 -0.15
128.0621 C10H8+ 1 128.0621 0.58
131.049 C9H7O+ 1 131.0491 -0.95
132.0569 C9H8O+ 1 132.057 -0.46
147.044 C9H7O2+ 1 147.0441 -0.36
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
51.023 1119498.8 51
53.0387 1184838.4 54
55.0178 972484.1 44
65.0386 7598844 348
77.0386 6196654 284
78.0466 732809.4 33
79.0542 5785582 265
91.0542 21759280 999
93.0699 363127.5 16
95.049 1370644.9 62
103.0542 4226230 194
104.062 1346202.8 61
105.0447 1780489.5 81
105.0696 2394800 109
107.0492 622107.6 28
115.0541 1336663.9 61
117.07 1312983.6 60
119.0491 2274925.5 104
119.0855 733409.2 33
128.0621 1295791.2 59
131.049 2243954.5 103
132.0569 1367652.2 62
147.044 1419300.5 65
//
