ACCESSION: MSBNK-Eawag-EQ00350605
RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0uxr-0900000000-abf521d3d2465d1af764
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.71
  92.0494 C6H6N+ 1 92.0495 -1.03
  93.0573 C6H7N+ 1 93.0573 -0.29
  110.0603 C6H8NO+ 1 110.06 2.03
  115.054 C9H7+ 1 115.0542 -1.93
  128.0619 C10H8+ 1 128.0621 -1.57
  129.0699 C10H9+ 1 129.0699 0.02
  141.0697 C11H9+ 1 141.0699 -0.99
  143.0855 C11H11+ 1 143.0855 -0.25
  151.0537 C12H7+ 1 151.0542 -3.29
  152.0619 C12H8+ 1 152.0621 -1.32
  153.0697 C12H9+ 1 153.0699 -0.98
  154.0648 C11H8N+ 1 154.0651 -2.11
  155.0733 C11H9N+ 1 155.073 2.36
  156.0806 C11H10N+ 1 156.0808 -1.33
  167.0727 C12H9N+ 1 167.073 -1.58
  168.0806 C12H10N+ 1 168.0808 -1.18
  169.0651 C12H9O+ 1 169.0648 2.05
  169.0886 C12H11N+ 1 169.0886 0.03
  170.0962 C12H12N+ 1 170.0964 -1.29
  179.0602 C12H7N2+ 1 179.0604 -0.98
  184.0754 C12H10NO+ 1 184.0757 -1.43
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0385 620499 65
  92.0494 1320953.6 139
  93.0573 1494819.4 158
  110.0603 291682.4 30
  115.054 670562.2 71
  128.0619 2498393.8 264
  129.0699 392641.3 41
  141.0697 3420330.8 362
  143.0855 892402.9 94
  151.0537 728199.4 77
  152.0619 9335206 988
  153.0697 9430266 999
  154.0648 285240.7 30
  155.0733 584556.4 61
  156.0806 2991446.2 316
  167.0727 4771954.5 505
  168.0806 2268066.8 240
  169.0651 794131.3 84
  169.0886 2398443.2 254
  170.0962 5084504 538
  179.0602 544561.1 57
  184.0754 7435735.5 787
//