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MassBank Record: ET060203

FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: ET060203
RECORD_TITLE: FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: substance class known (Level 3)
COMMENT: INTERNAL_ID 602

CH$NAME: FEN_246.1101_16.9
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C12H14F3NO
CH$EXACT_MASS: 245.1027
CH$SMILES: N/A
CH$IUPAC: N/A

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 246.11
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 1.99.7

PK$SPLASH: splash10-0a59-1910000000-315a68750786f7072fca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.24
  57.0699 C4H9+ 1 57.0699 0.41
  60.0444 C2H6NO+ 1 60.0444 0.83
  69.07 C5H9+ 1 69.0699 2.36
  70.0651 C4H8N+ 1 70.0651 0.2
  77.0386 C6H5+ 1 77.0386 0.43
  81.07 C6H9+ 1 81.0699 1.15
  83.0492 C5H7O+ 1 83.0491 0.83
  83.0855 C6H11+ 1 83.0855 0.04
  91.0546 C7H7+ 1 91.0542 4.32
  94.0653 C6H8N+ 1 94.0651 2.07
  95.0491 C6H7O+ 1 95.0491 -0.22
  97.0646 C6H9O+ 1 97.0648 -1.97
  103.0354 C5H5F2+ 1 103.0354 0.55
  105.0451 C6H5N2+ 1 105.0447 3.95
  106.0465 C4H6F2N+ 1 106.0463 1.96
  115.0756 C6H11O2+ 2 115.0754 1.69
  117.0702 C9H9+ 1 117.0699 2.51
  127.0354 C7H5F2+ 1 127.0354 -0.18
  135.0444 C8H7O2+ 2 135.0441 2.7
  137.0398 C8H6FO+ 1 137.0397 0.37
  141.0005 C9FN+ 1 141.0009 -2.97
  141.0511 C8H7F2+ 1 141.051 0.47
  144.0808 C10H10N+ 1 144.0808 0.45
  145.0648 C10H9O+ 1 145.0648 -0.15
  147.061 C10H8F+ 2 147.0605 3.77
  157.0464 C8H7F2O+ 1 157.0459 2.75
  158.0269 C9H3FN2+ 1 158.0275 -3.47
  159.0417 C8H6F3+ 1 159.0416 0.81
  160.1123 C11H14N+ 1 160.1121 1.27
  163.0556 C10H8FO+ 1 163.0554 1.17
  164.0872 C10H11FN+ 1 164.087 1.13
  165.0712 C10H10FO+ 1 165.071 0.85
  167.0668 C10H9F2+ 1 167.0667 0.52
  183.0618 C10H9F2O+ 1 183.0616 1.27
  184.0934 C10H12F2N+ 1 184.0932 0.8
  186.0913 C12H12NO+ 1 186.0913 -0.38
  187.0728 C10H10F3+ 1 187.0729 -0.38
  204.1016 C12H14NO2+ 1 204.1019 -1.64
  206.0976 C12H13FNO+ 1 206.0976 0.25
  208.0932 C12H12F2N+ 1 208.0932 -0.2
  224.1087 C12H15FNO2+ 1 224.1081 2.35
  226.1037 C12H14F2NO+ 1 226.1038 -0.34
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  55.0542 1179 1
  57.0699 1962.6 2
  60.0444 224654.5 296
  69.07 1358.3 1
  70.0651 1216.5 1
  77.0386 1273.7 1
  81.07 1288.9 1
  83.0492 1008 1
  83.0855 1042.4 1
  91.0546 1333.6 1
  94.0653 3890.1 5
  95.0491 1874.2 2
  97.0646 989 1
  103.0354 1485.8 1
  105.0451 1199.4 1
  106.0465 5477.8 7
  115.0756 4325.4 5
  117.0702 1237.9 1
  127.0354 50744.6 67
  135.0444 1209.3 1
  137.0398 31639.5 41
  141.0005 4054 5
  141.0511 11805.8 15
  144.0808 6572.1 8
  145.0648 1778.3 2
  147.061 5490.7 7
  157.0464 7871.7 10
  158.0269 2108.9 2
  159.0417 756315.8 999
  160.1123 12408.9 16
  163.0556 12232.7 16
  164.0872 33646.8 44
  165.0712 5416.9 7
  167.0668 131613.8 173
  183.0618 36792.2 48
  184.0934 741312.7 979
  186.0913 1427.8 1
  187.0728 29817.4 39
  204.1016 13986.8 18
  206.0976 4499.8 5
  208.0932 1246.6 1
  222.1127 260900.3281 344
  224.1087 1501.6 1
  226.1037 5966.2 7
//

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