ACCESSION: MSBNK-Eawag-EQ00350607
RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0ldi-0900000000-a8e710536007ac0d0c3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.48
  77.0385 C6H5+ 1 77.0386 -1.15
  91.054 C7H7+ 1 91.0542 -2.43
  92.0495 C6H6N+ 1 92.0495 -0.04
  93.0572 C6H7N+ 1 93.0573 -0.7
  103.0544 C8H7+ 1 103.0542 1.58
  115.0541 C9H7+ 1 115.0542 -0.81
  116.0495 C8H6N+ 1 116.0495 0.59
  126.0466 C10H6+ 1 126.0464 1.76
  127.0541 C10H7+ 1 127.0542 -1.33
  128.062 C10H8+ 1 128.0621 -0.62
  129.0699 C10H9+ 1 129.0699 0.49
  139.0542 C11H7+ 1 139.0542 -0.53
  140.0491 C10H6N+ 1 140.0495 -2.64
  141.0699 C11H9+ 1 141.0699 0.1
  145.0649 C10H9O+ 1 145.0648 0.83
  150.0463 C12H6+ 1 150.0464 -0.6
  151.0543 C12H7+ 1 151.0542 0.35
  152.0619 C12H8+ 1 152.0621 -0.92
  153.0566 C11H7N+ 1 153.0573 -4.65
  154.0648 C11H8N+ 1 154.0651 -1.91
  155.06 C10H7N2+ 1 155.0604 -2.64
  156.0806 C11H10N+ 1 156.0808 -0.94
  166.065 C12H8N+ 1 166.0651 -0.88
  167.0728 C12H9N+ 1 167.073 -1.12
  168.0805 C12H10N+ 1 168.0808 -1.9
  169.0648 C12H9O+ 1 169.0648 0.15
  169.0878 C12H11N+ 1 169.0886 -4.75
  179.0601 C12H7N2+ 1 179.0604 -1.74
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.0385 1519342.1 162
  77.0385 501365.3 53
  91.054 796292.5 84
  92.0495 288601.3 30
  93.0572 1471926.4 157
  103.0544 188218.3 20
  115.0541 5664240 604
  116.0495 244728.6 26
  126.0466 280773.7 29
  127.0541 855213 91
  128.062 3555534.5 379
  129.0699 981377.8 104
  139.0542 1277827.9 136
  140.0491 230669.5 24
  141.0699 1667960.1 177
  145.0649 632109.6 67
  150.0463 526808.1 56
  151.0543 956162.6 102
  152.0619 9363967 999
  153.0566 465190.8 49
  154.0648 623189.8 66
  155.06 1034611.2 110
  156.0806 7423759.5 792
  166.065 1797735.4 191
  167.0728 3606500.5 384
  168.0805 730696 77
  169.0648 937517.4 100
  169.0878 478173.9 51
  179.0601 473892.5 50
//