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MassBank Record: MSBNK-Eawag_Additional_Specs-ET403401

PHE_p_237.0868_15.1; LC-ESI-QFT; MS2; CE: 65%; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET403401
RECORD_TITLE: PHE_p_237.0868_15.1; LC-ESI-QFT; MS2; CE: 65%; 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 4034

CH$NAME: PHE_p_237.0868_15.1
CH$NAME: 2-(N-[acetyl(methyl)amino]anilino)-2-oxoacetic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C11H12N2O4
CH$EXACT_MASS: 236.0797
CH$SMILES: CC(=O)N(C)N(C(=O)C(=O)O)c1ccccc1
CH$IUPAC: InChI=1S/C11H12N2O4/c1-8(14)12(2)13(10(15)11(16)17)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,16,17)
CH$LINK: PUBCHEM CID:14145835
CH$LINK: INCHIKEY KHSFDWLKYABAGT-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 14.535 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 192.121
MS$FOCUSED_ION: PRECURSOR_M/Z 237.087
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1422502.625
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$SPLASH: splash10-0a4l-7900000000-5b606b4223cb75cff162
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.58
  55.0178 C3H3O+ 1 55.0178 -0.64
  56.0494 C3H6N+ 1 56.0495 -1.45
  57.0334 C3H5O+ 1 57.0335 -1.09
  58.0287 C2H4NO+ 1 58.0287 -1.3
  60.0443 C2H6NO+ 1 60.0444 -1.84
  65.0386 C5H5+ 1 65.0386 -0.19
  69.0333 C4H5O+ 1 69.0335 -2.53
  69.07 C5H9+ 1 69.0699 1.12
  74.0601 C3H8NO+ 1 74.06 0.72
  77.0384 C6H5+ 1 77.0386 -1.88
  79.0542 C6H7+ 1 79.0542 -0.5
  80.0495 C5H6N+ 1 80.0495 -0.28
  81.057 C5H7N+ 1 81.0573 -3.42
  82.0651 C5H8N+ 1 82.0651 -0.2
  83.0491 C5H7O+ 1 83.0491 -0.13
  88.0757 C4H10NO+ 1 88.0757 -0.01
  92.0495 C6H6N+ 1 92.0495 -0.04
  93.0336 C6H5O+ 1 93.0335 0.84
  93.0574 C6H7N+ 1 93.0573 0.69
  94.0651 C6H8N+ 1 94.0651 0.06
  95.0491 C6H7O+ 1 95.0491 -0.01
  104.0493 C7H6N+ 1 104.0495 -1.27
  105.0448 C6H5N2+ 1 105.0447 0.49
  106.0651 C7H8N+ 1 106.0651 -0.16
  107.0605 C6H7N2+ 1 107.0604 0.83
  107.0729 C7H9N+ 1 107.073 -0.77
  108.0682 C6H8N2+ 1 108.0682 -0.14
  110.0598 C6H8NO+ 1 110.06 -1.88
  111.0441 C6H7O2+ 1 111.0441 0.13
  120.0444 C7H6NO+ 1 120.0444 0.21
  121.0522 C7H7NO+ 1 121.0522 0.11
  121.0756 C7H9N2+ 1 121.076 -3.28
  122.0598 C7H8NO+ 1 122.06 -1.8
  122.0841 C7H10N2+ 1 122.0838 1.78
  123.0911 C7H11N2+ 1 123.0917 -4.28
  125.0597 C7H9O2+ 1 125.0597 0.31
  133.0761 C8H9N2+ 1 133.076 0.77
  134.0474 C7H6N2O+ 1 134.0475 -0.85
  149.071 C8H9N2O+ 1 149.0709 0.71
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0386 21872.8 68
  55.0178 7861.3 24
  56.0494 5530.1 17
  57.0334 3189.1 9
  58.0287 8803.2 27
  60.0443 4249.8 13
  65.0386 83455.7 261
  69.0333 3039.6 9
  69.07 3984 12
  74.0601 5681.4 17
  77.0384 10179.5 31
  79.0542 15555.1 48
  80.0495 3547.8 11
  81.057 2159.3 6
  82.0651 2403.9 7
  83.0491 3604.3 11
  88.0757 3408.6 10
  92.0495 86495.1 270
  93.0336 33464.1 104
  93.0574 63098.7 197
  94.0651 101970.5 319
  95.0491 81732 255
  95.0853 3168.5 9
  104.0493 17292.4 54
  105.0448 43355.2 135
  106.0651 39344.2 123
  107.0605 6182.3 19
  107.0729 8081 25
  108.0682 319106.2 999
  110.0598 2456.6 7
  111.0441 65955.5 206
  120.0444 75967.7 237
  121.0522 7824.3 24
  121.0756 4584.4 14
  122.0598 6470.1 20
  122.0841 3666.3 11
  123.0911 9869.3 30
  125.0597 5051.9 15
  133.0761 8286.1 25
  134.0474 19651.2 61
  149.071 12551.4 39
  191.1267 5798.6 18
//

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