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MassBank Record: ET060206

FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: ET060206
RECORD_TITLE: FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-10650f3d8bfdd09d2677
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.14
  55.0543 C4H7+ 1 55.0542 0.42
  60.0444 C2H6NO+ 1 60.0444 0.83
  66.015 CH2F2N+ 1 66.015 0.88
  67.0542 C5H7+ 1 67.0542 -1.14
  69.07 C5H9+ 1 69.0699 1.06
  70.0652 C4H8N+ 1 70.0651 1.2
  77.0385 C6H5+ 1 77.0386 -1.25
  79.0546 C6H7+ 1 79.0542 4.47
  81.0699 C6H9+ 1 81.0699 -0.21
  83.0291 C5H4F+ 1 83.0292 -0.66
  91.0543 C7H7+ 1 91.0542 1.03
  93.0701 C7H9+ 1 93.0699 2.94
  94.0652 C6H8N+ 1 94.0651 1
  95.0492 C6H7O+ 1 95.0491 0.83
  103.0355 C5H5F2+ 1 103.0354 0.75
  103.054 C8H7+ 1 103.0542 -2.68
  105.0448 C6H5N2+ 1 105.0447 0.91
  109.0449 C7H6F+ 1 109.0448 0.69
  115.0544 C9H7+ 1 115.0542 1.51
  116.062 C9H8+ 1 116.0621 -0.1
  117.0699 C9H9+ 1 117.0699 -0.06
  123.0604 C8H8F+ 1 123.0605 -0.45
  127.0354 C7H5F2+ 1 127.0354 0.37
  137.0398 C8H6FO+ 1 137.0397 0.51
  139.0354 C8H5F2+ 1 139.0354 0.05
  141.0512 C8H7F2+ 1 141.051 0.97
  144.0806 C10H10N+ 1 144.0808 -1.15
  146.0528 C10H7F+ 1 146.0526 0.82
  147.0355 C8H4FN2+ 1 147.0353 1.21
  147.0605 C10H8F+ 1 147.0605 0.1
  149.064 C9H8FN+ 2 149.0635 3.09
  152.0435 C9H6F2+ 1 152.0432 2.05
  155.0603 C10H7N2+ 1 155.0604 -0.74
  159.0417 C8H6F3+ 1 159.0416 0.81
  164.0873 C10H11FN+ 1 164.087 1.8
  165.0508 C10H7F2+ 1 165.051 -1.23
  167.0668 C10H9F2+ 1 167.0667 0.46
  173.0508 C10H6FN2+ 1 173.051 -0.88
  184.0929 C10H12F2N+ 1 184.0932 -1.91
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0387 3686.9 5
  55.0543 4873.1 6
  60.0444 91518.7 128
  66.015 2204.8 3
  67.0542 2004 2
  69.07 4208.1 5
  70.0652 10794.5 15
  77.0385 1067.5 1
  79.0546 1014.9 1
  81.0699 1652.6 2
  83.0291 6574.9 9
  91.0543 15977.7 22
  93.0701 1080.3 1
  94.0652 5330.5 7
  95.0492 5091.7 7
  103.0355 5413.6 7
  103.054 8111.4 11
  105.0448 3761.6 5
  109.0449 401472.1 561
  115.0544 13207.5 18
  116.062 19066.8 26
  117.0699 11202.3 15
  123.0604 1864.8 2
  127.0354 78256.8 109
  137.0398 11906.1 16
  139.0354 47000.7 65
  141.0512 15122.9 21
  144.0806 7793.5 10
  146.0528 25230.5 35
  147.0355 34247 47
  147.0605 27937 39
  149.064 3798.2 5
  152.0435 3803.6 5
  155.0603 15548.2 21
  159.0417 713961.1 999
  164.0873 2228.2 3
  165.0508 1453.2 2
  167.0668 30624.6 42
  173.0508 1749.3 2
  184.0929 5897.1 8
//

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