ACCESSION: MSBNK-Eawag_Additional_Specs-ET403301
RECORD_TITLE: PHE_p_165.1021_17.6; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4033

CH$NAME: PHE_p_165.1021_17.6
CH$NAME: 2-Acetyl-2-methyl-1-phenylhydrazine
CH$NAME: N-methyl-N`-phenylacetohydrazide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₉H₁₂N₂O
CH$EXACT_MASS: 164.0950
CH$SMILES: CC(N(NC1=CC=CC=C1)C)=O
CH$IUPAC: InChI=1S/C9H12N2O/c1-8(12)11(2)10-9-6-4-3-5-7-9/h3-7,10H,1-2H3
CH$LINK: PUBCHEM CID:93206
CH$LINK: INCHIKEY MEPMBCQGKRXQFC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 84149

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.412 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 165.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10026235
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 2.99.2

PK$SPLASH: splash10-014l-9100000000-48946cda9f4896a2bbd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.41
  65.0386 C5H5+ 1 65.0386 -0.07
  66.0464 C5H6+ 1 66.0464 0.56
  74.06 C3H8NO+ 1 74.06 -1.04
  81.0574 C5H7N+ 1 81.0573 1.1
  92.0495 C6H6N+ 1 92.0495 0.21
  93.0573 C6H7N+ 1 93.0573 0.53
  105.0448 C6H5N2+ 1 105.0447 1.07
  106.065 C7H8N+ 1 106.0651 -1.46
  107.0605 C6H7N2+ 1 107.0604 1.54
  108.0682 C6H8N2+ 1 108.0682 -0.14
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0022 15961.8 5
  56.0577 9739.4 3
  65.0386 2736830.8 999
  66.0464 45052.3 16
  74.06 70783.5 25
  81.0574 32087.4 11
  92.0495 1510025.5 551
  93.0573 613218.8 223
  105.0448 25019.7 9
  106.065 31649.6 11
  107.0605 35877.3 13
  108.0682 635922.7 232
//