ACCESSION: MSBNK-Eawag-EQ00350602
RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-006t-0900000000-bdeb864d6e9b218fa65b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0692 C12H9+ 1 153.0699 -4.27
  170.0961 C12H12N+ 1 170.0964 -1.74
  183.0911 C12H11N2+ 1 183.0917 -3.17
  198.091 C13H12NO+ 1 198.0913 -1.81
  199.0988 C13H13NO+ 1 199.0992 -1.76
  215.1175 C13H15N2O+ 1 215.1179 -1.65
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  153.0692 539959.4 18
  170.0961 25821836 888
  183.0911 919608.2 31
  198.091 29039944 999
  199.0988 4670825.5 160
  215.1175 688964.6 23
//