ACCESSION: MSBNK-Eawag-EQ01132909
RECORD_TITLE: Bifenazate-Diazene; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0gb9-5900000000-547f125833302a6fb8d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.38
  63.0228 C5H3+ 1 63.0229 -1.62
  65.0385 C5H5+ 1 65.0386 -0.62
  74.0151 C6H2+ 1 74.0151 0.46
  76.0307 C6H4+ 1 76.0308 -0.77
  77.0384 C6H5+ 1 77.0386 -1.71
  78.0465 C6H6+ 1 78.0464 0.93
  89.0385 C7H5+ 1 89.0386 -0.86
  91.0542 C7H7+ 1 91.0542 -0.82
  102.0463 C8H6+ 1 102.0464 -0.74
  105.0449 C6H5N2+ 1 105.0447 1.27
  115.0542 C9H7+ 1 115.0542 -0.22
  128.0621 C10H8+ 1 128.0621 0.76
  139.0543 C11H7+ 1 139.0542 0.26
  150.0465 C12H6+ 1 150.0464 0.4
  152.062 C12H8+ 1 152.0621 -0.47
  155.0605 C10H7N2+ 1 155.0604 0.9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0228 885849.2 109
  63.0228 1119475.6 138
  65.0385 1213244 150
  74.0151 700591.8 86
  76.0307 2094010.9 259
  77.0384 854605.3 106
  78.0465 422279.7 52
  89.0385 1638467 203
  91.0542 895475.9 111
  102.0463 3978472.2 493
  105.0449 290407.3 36
  115.0542 8053618 999
  128.0621 639695.8 79
  139.0543 1891912.2 234
  150.0465 405582.4 50
  152.062 611665.2 75
  155.0605 404930.8 50
//