ACCESSION: MSBNK-Eawag-EQ00350606
RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3506

CH$NAME: Bifenazate
CH$NAME: propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₀N₂O₃
CH$EXACT_MASS: 300.1473925
CH$SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC
CH$IUPAC: InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)
CH$LINK: CAS 149877-41-8
CH$LINK: CHEBI 38660
CH$LINK: KEGG C18589
CH$LINK: PUBCHEM CID:176879
CH$LINK: INCHIKEY VHLKTXFWDRXILV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 154052

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328
AC$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 9.760 min

MS$FOCUSED_ION: BASE_PEAK 198.091
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1547
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 3.15.1.1

PK$SPLASH: splash10-0uxr-0900000000-5d7fb48f93e9c1b7bf48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.05
  91.0543 C7H7+ 1 91.0542 1.09
  92.0493 C6H6N+ 1 92.0495 -1.53
  93.0573 C6H7N+ 1 93.0573 -0.46
  115.0541 C9H7+ 1 115.0542 -0.67
  127.054 C10H7+ 1 127.0542 -1.93
  128.062 C10H8+ 1 128.0621 -0.62
  129.0695 C10H9+ 1 129.0699 -2.58
  141.0698 C11H9+ 1 141.0699 -0.88
  143.0857 C11H11+ 1 143.0855 1.35
  145.0646 C10H9O+ 1 145.0648 -1.06
  151.0539 C12H7+ 1 151.0542 -1.88
  152.0619 C12H8+ 1 152.0621 -1.02
  153.0571 C11H7N+ 1 153.0573 -1.36
  153.0699 C12H9+ 1 153.0699 0.12
  154.065 C11H8N+ 1 154.0651 -0.72
  156.0806 C11H10N+ 1 156.0808 -0.84
  166.0647 C12H8N+ 1 166.0651 -2.35
  167.0727 C12H9N+ 1 167.073 -1.31
  168.0805 C12H10N+ 1 168.0808 -1.36
  169.0646 C12H9O+ 1 169.0648 -1.29
  169.0884 C12H11N+ 1 169.0886 -1.42
  170.0966 C12H12N+ 1 170.0964 0.77
  179.0604 C12H7N2+ 1 179.0604 0.13
  184.0755 C12H10NO+ 1 184.0757 -0.77
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0386 1106697.5 101
  91.0543 285006.4 26
  92.0493 905678.6 82
  93.0573 1621257.8 147
  115.0541 1754033.6 160
  127.054 321824.6 29
  128.062 2238065 204
  129.0695 278566.9 25
  141.0698 2989076 272
  143.0857 268802.5 24
  145.0646 264778.2 24
  151.0539 877496.1 80
  152.0619 10945856 999
  153.0571 325577.4 29
  153.0699 3467324.5 316
  154.065 488962.5 44
  156.0806 6328136.5 577
  166.0647 383147.3 34
  167.0727 5314437 485
  168.0805 1102411.5 100
  169.0646 862554.7 78
  169.0884 1744958.6 159
  170.0966 874948.1 79
  179.0604 583355.9 53
  184.0755 3409783.8 311
//