ACCESSION: MSBNK-Eawag_Additional_Specs-ET400401
RECORD_TITLE: BZF_p_156.0209_16.9; LC-ESI-QFT; MS2; CE: 95%; 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 4004

CH$NAME: BZF_p_156.0209_16.9
CH$NAME: 4-chlorobenzamide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₇H₆ClNO
CH$EXACT_MASS: 155.0138
CH$SMILES: C1=CC(=CC=C1C(=O)N)Cl
CH$IUPAC: InChI=1S/C7H6ClNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
CH$LINK: PUBCHEM CID:12084
CH$LINK: INCHIKEY BLNVISNJTIRAHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11587

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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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 16.793 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 131.0855
MS$FOCUSED_ION: PRECURSOR_M/Z 156.0211
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1106070.875
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$SPLASH: splash10-000i-2900000000-1ce8c39979ab1616bdf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.26
  53.0023 C3HO+ 1 53.0022 1.82
  53.0387 C4H5+ 1 53.0386 1.88
  55.0179 C3H3O+ 1 55.0178 1.57
  75.0229 C6H3+ 1 75.0229 -0.84
  77.0386 C6H5+ 1 77.0386 0
  79.0178 C5H3O+ 1 79.0178 -0.2
  86.9996 C4H4Cl+ 1 86.9996 0.08
  93.0334 C6H5O+ 1 93.0335 -0.97
  95.0492 C6H7O+ 1 95.0491 0.31
  110.9995 C6H4Cl+ 1 110.9996 -0.87
  113.015 C6H6Cl+ 1 113.0153 -2.69
  129.0102 C6H6ClO+ 1 129.0102 0.3
  138.9947 C7H4ClO+ 1 138.9945 1.19
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.023 11150.3 50
  53.0023 5306.6 23
  53.0387 7707.5 34
  55.0179 3764.4 16
  75.0229 42778.4 192
  77.0386 3328.2 15
  79.0178 2655.2 11
  86.9996 19390.3 87
  93.0334 1692.6 7
  95.0492 19293.7 87
  105.0448 12935.4 58
  110.9995 21380.7 96
  111.0442 6637.1 29
  113.015 2444 11
  129.0102 82512.1 372
  138.9947 80323.5 362
  139.0059 221489.2 999
  156.0806 4017.9 18
//