ACCESSION: MSBNK-Eawag_Additional_Specs-ET060205
RECORD_TITLE: FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-31a9c1953db104870159
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.25
  55.0542 C4H7+ 1 55.0542 -1.21
  60.0444 C2H6NO+ 1 60.0444 0.66
  66.015 CH2F2N+ 1 66.015 0.27
  67.0543 C5H7+ 1 67.0542 1.69
  69.0699 C5H9+ 1 69.0699 0.63
  70.0651 C4H8N+ 1 70.0651 0.06
  79.0542 C6H7+ 1 79.0542 -0.34
  81.0698 C6H9+ 1 81.0699 -0.7
  83.0293 C5H4F+ 1 83.0292 1.87
  91.054 C7H7+ 1 91.0542 -2.71
  93.0701 C7H9+ 1 93.0699 2.61
  94.0652 C6H8N+ 1 94.0651 0.68
  95.0491 C6H7O+ 1 95.0491 -0.43
  103.0356 C5H5F2+ 1 103.0354 2.3
  103.0543 C8H7+ 1 103.0542 0.61
  105.0444 C6H5N2+ 1 105.0447 -2.9
  106.0464 C4H6F2N+ 1 106.0463 1.4
  109.0449 C7H6F+ 1 109.0448 0.6
  115.0542 C9H7+ 1 115.0542 0.03
  116.0619 C9H8+ 1 116.0621 -1.13
  117.07 C9H9+ 1 117.0699 0.63
  123.0606 C8H8F+ 1 123.0605 0.94
  127.0354 C7H5F2+ 1 127.0354 0.29
  137.0398 C8H6FO+ 1 137.0397 0.37
  139.0354 C8H5F2+ 1 139.0354 -0.02
  141.0511 C8H7F2+ 1 141.051 0.26
  144.0809 C10H10N+ 1 144.0808 1
  145.0648 C10H9O+ 1 145.0648 0.2
  146.0525 C10H7F+ 1 146.0526 -0.82
  147.0351 C8H4FN2+ 1 147.0353 -1.72
  147.0605 C10H8F+ 1 147.0605 0.1
  149.0638 C9H8FN+ 1 149.0635 1.62
  152.0436 C9H6F2+ 1 152.0432 2.45
  155.0597 C10H7N2+ 1 155.0604 -4.54
  157.0462 C8H7F2O+ 1 157.0459 1.73
  159.0417 C8H6F3+ 1 159.0416 0.68
  164.0871 C10H11FN+ 1 164.087 0.77
  165.0511 C10H7F2+ 1 165.051 0.65
  167.0667 C10H9F2+ 1 167.0667 0.34
  169.0699 C9H9F2N+ 1 169.0698 0.55
  173.0506 C10H6FN2+ 1 173.051 -1.75
  182.078 C10H10F2N+ 2 182.0776 2.13
  183.0849 C10H11F2N+ 1 183.0854 -2.88
  184.0933 C10H12F2N+ 1 184.0932 0.42
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0386 1944.9 1
  55.0542 4701.4 4
  60.0444 150892.7 144
  66.015 4235.7 4
  67.0543 1192.7 1
  69.0699 3477.9 3
  70.0651 14594.7 13
  79.0542 1729.6 1
  81.0698 1442.1 1
  83.0293 1113.1 1
  91.054 7955.2 7
  93.0701 1431.3 1
  94.0652 10426.3 9
  95.0491 4380.1 4
  103.0356 9783.7 9
  103.0543 9867.3 9
  105.0444 5162.7 4
  106.0464 5275.1 5
  109.0449 123663.7 118
  115.0542 5255.8 5
  116.0619 11717.5 11
  117.07 11995.7 11
  123.0606 6639 6
  127.0354 113517.7 108
  137.0398 14721.5 14
  139.0354 15975.9 15
  141.0511 26738.4 25
  144.0809 20492.3 19
  145.0648 7339.7 7
  146.0525 13762.9 13
  147.0351 6699.4 6
  147.0605 37924.7 36
  149.0638 5373.3 5
  152.0436 4781.1 4
  155.0597 12143.6 11
  157.0462 1710.4 1
  159.0417 1042203.8 999
  164.0871 17583.4 16
  165.0511 2094.4 2
  167.0667 98071.2 94
  169.0699 4573.4 4
  173.0506 1625.2 1
  182.078 1236.4 1
  183.0849 1565.5 1
  184.0933 57397.2 55
//