ACCESSION: MSBNK-Eawag-EQ01132907
RECORD_TITLE: Bifenazate-Diazene; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0fr6-0900000000-b99ac821860ca3334e08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 2.78
  77.0383 C6H5+ 1 77.0386 -3.1
  91.054 C7H7+ 1 91.0542 -1.99
  102.0463 C8H6+ 1 102.0464 -0.97
  115.0542 C9H7+ 1 115.0542 -0.42
  128.062 C10H8+ 1 128.0621 -0.43
  129.0696 C10H9+ 1 129.0699 -1.96
  139.0545 C11H7+ 1 139.0542 2.01
  140.0622 C11H8+ 1 140.0621 0.93
  141.0698 C11H9+ 1 141.0699 -0.78
  151.0544 C12H7+ 1 151.0542 1.33
  152.0619 C12H8+ 1 152.0621 -0.67
  154.0652 C11H8N+ 1 154.0651 0.38
  155.0598 C10H7N2+ 1 155.0604 -3.52
  156.0811 C11H10N+ 1 156.0808 1.97
  167.0731 C12H9N+ 1 167.073 0.86
  168.0811 C12H10N+ 1 168.0808 2.14
  169.0654 C12H9O+ 1 169.0648 3.8
  196.0757 C13H10NO+ 1 196.0757 0.3
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0231 275028.7 33
  77.0383 313965.6 38
  91.054 473708.2 57
  102.0463 3384489 413
  115.0542 5999309 732
  128.062 3126119.5 381
  129.0696 301714.2 36
  139.0545 694707.1 84
  140.0622 237478.4 29
  141.0698 8176962 999
  151.0544 615878.6 75
  152.0619 3433508 419
  154.0652 338533.8 41
  155.0598 947270.8 115
  156.0811 660248.6 80
  167.0731 621934.2 75
  168.0811 491722 60
  169.0654 1056038 129
  196.0757 2055730.5 251
//