ACCESSION: MSBNK-Eawag-EQ01132905
RECORD_TITLE: Bifenazate-Diazene; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-a4082f6e9bb379dda151
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0547 C9H7+ 1 115.0542 3.76
  128.0616 C10H8+ 1 128.0621 -3.29
  129.0702 C10H9+ 1 129.0699 2.77
  141.0698 C11H9+ 1 141.0699 -0.24
  152.0619 C12H8+ 1 152.0621 -0.97
  153.07 C12H9+ 1 153.0699 0.84
  154.0783 C12H10+ 1 154.0777 3.93
  155.086 C12H11+ 1 155.0855 2.84
  156.0808 C11H10N+ 1 156.0808 -0.08
  169.0646 C12H9O+ 1 169.0648 -1.07
  170.0728 C12H10O+ 1 170.0726 1.37
  196.0756 C13H10NO+ 1 196.0757 -0.24
  197.0838 C13H11NO+ 1 197.0835 1.39
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0547 543080.4 34
  128.0616 1160310.1 73
  129.0702 504302.7 31
  141.0698 2841075.8 178
  152.0619 5495458 346
  153.07 2322107 146
  154.0783 295749.4 18
  155.086 320359.4 20
  156.0808 7472629.5 470
  169.0646 4980165.5 313
  170.0728 556787.1 35
  196.0756 15862193 999
  197.0838 1059238.6 66
//