ACCESSION: MSBNK-Eawag-EQ01132901
RECORD_TITLE: Bifenazate-Diazene; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-03di-0090000000-51928fa47746a8905f15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.0967 C12H12N+ 1 170.0964 1.88
  183.0803 C13H11O+ 1 183.0804 -0.84
  184.0759 C12H10NO+ 1 184.0757 0.93
  197.0832 C13H11NO+ 1 197.0835 -1.78
  198.0907 C13H12NO+ 1 198.0913 -3.38
  211.0865 C13H11N2O+ 1 211.0866 -0.49
  213.1021 C13H13N2O+ 1 213.1022 -0.67
  255.1491 C16H19N2O+ 1 255.1492 -0.33
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  170.0967 310546.6 4
  183.0803 2108212 31
  184.0759 776767.8 11
  197.0832 622684 9
  198.0907 529255.2 7
  211.0865 3854990.2 56
  213.1021 67705656 999
  255.1491 13498151 199
//