ACCESSION: MSBNK-Eawag-EQ01132904
RECORD_TITLE: Bifenazate-Diazene; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-ed46b25d1f1c2b8bb458
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0545 C9H7+ 1 115.0542 2.5
  129.0703 C10H9+ 1 129.0699 3.25
  141.0703 C11H9+ 1 141.0699 2.89
  152.062 C12H8+ 1 152.0621 -0.57
  153.0698 C12H9+ 1 153.0699 -0.55
  154.0778 C12H10+ 1 154.0777 0.86
  155.0856 C12H11+ 1 155.0855 0.47
  156.0807 C11H10N+ 1 156.0808 -0.67
  169.0647 C12H9O+ 1 169.0648 -0.53
  170.0726 C12H10O+ 1 170.0726 -0.24
  170.0957 C12H12N+ 1 170.0964 -4.22
  181.0763 C12H9N2+ 1 181.076 1.79
  196.0755 C13H10NO+ 1 196.0757 -0.87
  197.0835 C13H11NO+ 1 197.0835 -0.31
  213.1026 C13H13N2O+ 1 213.1022 1.69
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  115.0545 198280.5 10
  129.0703 286306.4 15
  141.0703 729409.8 38
  152.062 3893249.8 206
  153.0698 4986801.5 264
  154.0778 219614.3 11
  155.0856 1097595 58
  156.0807 11081381 588
  169.0647 3624676.5 192
  170.0726 1474452.8 78
  170.0957 220282 11
  181.0763 302087 16
  196.0755 18815862 999
  197.0835 8904912 472
  213.1026 551107.6 29
//