ACCESSION: MSBNK-Eawag-EQ01132908
RECORD_TITLE: Bifenazate-Diazene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11329

CH$NAME: Bifenazate-Diazene
CH$NAME: propan-2-yl N-(2-methoxy-5-phenylphenyl)iminocarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₈N₂O₃
CH$EXACT_MASS: 298.1317
CH$SMILES: CC(C)OC(=O)N=NC1=C(C=CC(=C1)C2=CC=CC=C2)OC
CH$IUPAC: InChI=1S/C17H18N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12H,1-3H3
CH$LINK: PUBCHEM CID:69250380
CH$LINK: INCHIKEY AGTBLMHWQIEASU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 62871489

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326
AC$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 12.068 min

MS$FOCUSED_ION: BASE_PEAK 299.1387
MS$FOCUSED_ION: PRECURSOR_M/Z 299.139
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 3.11.0.1

PK$SPLASH: splash10-0gb9-1900000000-cd27625748349dbb8fe3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.36
  63.0229 C5H3+ 1 63.0229 -0.41
  65.0387 C5H5+ 1 65.0386 1.85
  76.0307 C6H4+ 1 76.0308 -0.17
  77.0387 C6H5+ 1 77.0386 1.06
  78.0464 C6H6+ 1 78.0464 0.34
  89.0385 C7H5+ 1 89.0386 -1.12
  91.0543 C7H7+ 1 91.0542 1.19
  102.0464 C8H6+ 1 102.0464 -0.29
  105.045 C6H5N2+ 1 105.0447 2.72
  115.0542 C9H7+ 1 115.0542 -0.42
  127.0546 C10H7+ 1 127.0542 2.81
  128.062 C10H8+ 1 128.0621 -0.43
  139.0542 C11H7+ 1 139.0542 -0.51
  141.0698 C11H9+ 1 141.0699 -0.57
  150.0466 C12H6+ 1 150.0464 1.11
  151.0542 C12H7+ 1 151.0542 0.01
  152.0621 C12H8+ 1 152.0621 0.43
  155.0603 C10H7N2+ 1 155.0604 -0.28
  167.0728 C12H9N+ 1 167.073 -0.78
  169.0653 C12H9O+ 1 169.0648 2.9
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.023 697776.6 72
  63.0229 333215.9 34
  65.0387 300005.4 31
  76.0307 607594.4 63
  77.0387 665815.1 69
  78.0464 447773.9 46
  89.0385 438644.8 45
  91.0543 831935.9 86
  102.0464 5706778 592
  105.045 230545.7 23
  115.0542 9625078 999
  127.0546 569027.4 59
  128.062 1728303.4 179
  139.0542 1488736.1 154
  141.0698 2327465.5 241
  150.0466 263464.9 27
  151.0542 391999.2 40
  152.0621 1641590.4 170
  155.0603 591050.7 61
  167.0728 516482.6 53
  169.0653 280901.5 29
//