ACCESSION: MSBNK-Eawag-EQ00350604
RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0fk9-0900000000-e42d9867165fe1e2bbe8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0493 C6H6N+ 1 92.0495 -2.19
  93.0571 C6H7N+ 1 93.0573 -1.85
  115.0542 C9H7+ 1 115.0542 -0.01
  128.0616 C10H8+ 1 128.0621 -3.36
  129.0699 C10H9+ 1 129.0699 0.49
  141.0697 C11H9+ 1 141.0699 -1.2
  143.0853 C11H11+ 1 143.0855 -1.32
  152.0619 C12H8+ 1 152.0621 -1.12
  153.0697 C12H9+ 1 153.0699 -0.88
  155.073 C11H9N+ 1 155.073 0
  156.0804 C11H10N+ 1 156.0808 -2.21
  167.0728 C12H9N+ 1 167.073 -0.76
  168.0807 C12H10N+ 1 168.0808 -0.54
  169.0649 C12H9O+ 1 169.0648 0.51
  169.0884 C12H11N+ 1 169.0886 -0.96
  170.0962 C12H12N+ 1 170.0964 -1.29
  180.0801 C13H10N+ 1 180.0808 -3.5
  181.0756 C12H9N2+ 1 181.076 -2.59
  184.0754 C12H10NO+ 1 184.0757 -1.51
  196.0753 C13H10NO+ 1 196.0757 -2.21
  198.0906 C13H12NO+ 1 198.0913 -3.73
  199.0991 C13H13NO+ 1 199.0992 -0.54
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  92.0493 1320837.5 56
  93.0571 961978.6 41
  115.0542 267173.7 11
  128.0616 1682441.1 72
  129.0699 672484.9 28
  141.0697 1739110.6 74
  143.0853 2161240.5 93
  152.0619 4906936.5 211
  153.0697 13503949 581
  155.073 1066967.6 45
  156.0804 704927.2 30
  167.0728 2488601.2 107
  168.0807 3967621 170
  169.0649 367360.8 15
  169.0884 2826500.8 121
  170.0962 23210320 999
  180.0801 351727.3 15
  181.0756 384075.6 16
  184.0754 8097698.5 348
  196.0753 1133082.2 48
  198.0906 904538.5 38
  199.0991 2188572 94
//