ACCESSION: MSBNK-Eawag-EQ00350603
RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-905b09b462b9a3ef44cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0855 C11H11+ 1 143.0855 -0.47
  152.0619 C12H8+ 1 152.0621 -0.82
  153.0697 C12H9+ 1 153.0699 -1.08
  168.0806 C12H10N+ 1 168.0808 -0.82
  169.0884 C12H11N+ 1 169.0886 -1.42
  170.0962 C12H12N+ 1 170.0964 -1.56
  183.0909 C12H11N2+ 1 183.0917 -4.25
  184.0756 C12H10NO+ 1 184.0757 -0.6
  196.0754 C13H10NO+ 1 196.0757 -1.27
  198.0911 C13H12NO+ 1 198.0913 -1.35
  199.0988 C13H13NO+ 1 199.0992 -1.69
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  143.0855 1234947.2 32
  152.0619 834236.2 22
  153.0697 5545771 147
  168.0806 1952416.8 51
  169.0884 1161221.5 30
  170.0962 37676980 999
  183.0909 785412.8 20
  184.0756 2041182.5 54
  196.0754 1132340.8 30
  198.0911 6249182 165
  199.0988 4792054.5 127
//