ACCESSION: MSBNK-Eawag-EQ01132906
RECORD_TITLE: Bifenazate-Diazene; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0005-0900000000-9c54145e1e4d13ab1138
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  102.0461 C8H6+ 1 102.0464 -3.13
  115.0543 C9H7+ 1 115.0542 0.31
  128.0619 C10H8+ 1 128.0621 -0.91
  141.0699 C11H9+ 1 141.0699 -0.13
  151.0544 C12H7+ 1 151.0542 1.22
  152.062 C12H8+ 1 152.0621 -0.27
  153.0698 C12H9+ 1 153.0699 -0.75
  154.0655 C11H8N+ 1 154.0651 2.36
  156.0808 C11H10N+ 1 156.0808 0.21
  167.0727 C12H9N+ 1 167.073 -1.51
  168.0812 C12H10N+ 1 168.0808 2.23
  169.0646 C12H9O+ 1 169.0648 -0.98
  196.0757 C13H10NO+ 1 196.0757 0.22
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  102.0461 1095699.6 94
  115.0543 1230269.6 105
  128.0619 2498790.2 215
  141.0699 6734730 579
  151.0544 444959.2 38
  152.062 5741045 494
  153.0698 882876.8 76
  154.0655 526114.7 45
  156.0808 4675296 402
  167.0727 539003.3 46
  168.0812 534563.3 46
  169.0646 4445694.5 382
  196.0757 11604391 999
//