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MassBank Record: ET120404

NVE_280.1909_11.8; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: ET120404
RECORD_TITLE: NVE_280.1909_11.8; LC-ESI-QFT; MS2; CE: 60; 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 1204

CH$NAME: NVE_280.1909_11.8
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H25NO3
CH$EXACT_MASS: 279.1834
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 11.8 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 280.1907
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$SPLASH: splash10-00di-1900000000-48a1dd837b77fd025f8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1.03
  57.0699 C4H9+ 1 57.0699 0.41
  59.0491 C3H7O+ 1 59.0491 -1.21
  60.0808 C3H10N+ 1 60.0808 0.07
  65.0387 C5H5+ 1 65.0386 1.74
  67.0541 C5H7+ 1 67.0542 -1.74
  69.0699 C5H9+ 1 69.0699 -0.39
  73.0648 C4H9O+ 1 73.0648 -0.16
  79.0542 C6H7+ 1 79.0542 0.04
  81.0699 C6H9+ 1 81.0699 -0.33
  88.0758 C4H10NO+ 1 88.0757 1.13
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0699 C7H9+ 1 93.0699 0.68
  95.0492 C6H7O+ 1 95.0491 0.41
  95.0854 C7H11+ 1 95.0855 -1.33
  97.0648 C6H9O+ 1 97.0648 -0.01
  101.0598 C5H9O2+ 1 101.0597 1.23
  105.0699 C8H9+ 1 105.0699 0.6
  119.0494 C8H7O+ 1 119.0491 2.17
  121.0285 C7H5O2+ 1 121.0284 0.53
  121.0648 C8H9O+ 1 121.0648 0.32
  122.032 C2H6N2O4+ 1 122.0322 -1.95
  123.0806 C8H11O+ 1 123.0804 1.29
  135.0442 C8H7O2+ 1 135.0441 0.77
  135.0801 C9H11O+ 1 135.0804 -2.53
  145.0649 C10H9O+ 1 145.0648 0.96
  147.081 C10H11O+ 1 147.0804 3.66
  148.0753 C9H10NO+ 1 148.0757 -2.77
  149.0234 C8H5O3+ 1 149.0233 0.53
  159.0801 C11H11O+ 1 159.0804 -2.08
  164.1077 C10H14NO+ 1 164.107 4.32
  170.0723 C12H10O+ 1 170.0726 -1.74
  171.0805 C12H11O+ 1 171.0804 0.34
  198.1045 C14H14O+ 1 198.1039 2.74
  201.1268 C14H17O+ 1 201.1274 -2.84
  213.1273 C15H17O+ 1 213.1274 -0.29
  244.1693 C16H22NO+ 1 244.1696 -1.31
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0542 1190.4 6
  57.0699 12683.8 71
  59.0491 1260.1 7
  60.0808 1796.8 10
  65.0387 1449.7 8
  67.0541 3729.7 21
  69.0699 1953.5 11
  73.0648 1097.8 6
  79.0542 6513.7 36
  81.0699 3954.9 22
  88.0758 988.1 5
  91.0542 5627.7 31
  93.0699 1225.2 6
  95.0492 1335.7 7
  95.0854 4310.2 24
  97.0648 4146 23
  101.0598 1236 6
  105.0699 4024.2 22
  119.0494 962.9 5
  121.0285 12726.5 71
  121.0648 177205.3 999
  122.032 8520.7 48
  123.0806 6128.2 34
  135.0442 18475.7 104
  135.0801 3315.7 18
  145.0649 5090.8 28
  147.081 6487.1 36
  148.0753 1684 9
  149.0234 91833.2 517
  159.0801 6511.7 36
  164.1077 4414.6 24
  170.0723 1397.6 7
  171.0805 27746.9 156
  198.1045 5069.7 28
  201.1268 3480.3 19
  213.1273 8447.9 47
  244.1693 2053.9 11
//

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