ACCESSION: MSBNK-Eawag-EQ01132902
RECORD_TITLE: Bifenazate-Diazene; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03di-0490000000-90c8850a580c271c9aca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0699 C12H9+ 1 153.0699 0.15
  155.0854 C12H11+ 1 155.0855 -0.51
  156.0808 C11H10N+ 1 156.0808 0.41
  170.0728 C12H10O+ 1 170.0726 1.37
  170.0963 C12H12N+ 1 170.0964 -0.82
  181.0761 C12H9N2+ 1 181.076 0.36
  183.0803 C13H11O+ 1 183.0804 -0.51
  196.0758 C13H10NO+ 1 196.0757 0.69
  197.0834 C13H11NO+ 1 197.0835 -0.77
  198.0908 C13H12NO+ 1 198.0913 -2.92
  211.0869 C13H11N2O+ 1 211.0866 1.32
  213.1021 C13H13N2O+ 1 213.1022 -0.67
  255.1494 C16H19N2O+ 1 255.1492 0.81
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  153.0699 577765.1 14
  155.0854 2533976 62
  156.0808 555913.8 13
  170.0728 550112.6 13
  170.0963 1853694.6 45
  181.0761 592659.7 14
  183.0803 2960874.8 73
  196.0758 1559694.2 38
  197.0834 11601633 287
  198.0908 528768.5 13
  211.0869 526964.6 13
  213.1021 40266344 999
  255.1494 1674525.2 41
//