ACCESSION: MSBNK-Eawag_Additional_Specs-ET121103
RECORD_TITLE: NVE_278.1753_15.6; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; 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 1211

CH$NAME: NVE_278.1753_15.6
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₆H₂₃NO₃
CH$EXACT_MASS: 277.1678
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 160-0.41mz or 15 (mz>350) nominal units
AC$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 15.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1751
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$SPLASH: splash10-03ka-3900000000-e4bf79a19a526d4d9914
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 -0.02
  72.0445 C3H6NO+ 1 72.0444 1.25
  81.0701 C6H9+ 1 81.0699 2.88
  85.0644 C5H9O+ 1 85.0648 -4.13
  97.0649 C6H9O+ 1 97.0648 1.53
  99.0805 C6H11O+ 1 99.0804 0.69
  109.0649 C7H9O+ 1 109.0648 1.27
  115.0755 C6H11O2+ 1 115.0754 1.51
  121.0647 C8H9O+ 1 121.0648 -0.42
  123.0805 C8H11O+ 1 123.0804 0.39
  127.0752 C7H11O2+ 1 127.0754 -0.83
  131.0731 C9H9N+ 1 131.073 0.83
  141.0906 C8H13O2+ 1 141.091 -2.74
  147.068 C9H9NO+ 1 147.0679 1.26
  148.0758 C9H10NO+ 1 148.0757 0.94
  162.0915 C10H12NO+ 1 162.0913 0.68
  163.0991 C10H13NO+ 1 163.0992 -0.52
  180.1021 C10H14NO2+ 1 180.1019 1.14
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0335 1402.5 35
  72.0445 28104.9 705
  81.0701 4377.1 109
  85.0644 1356.9 34
  97.0649 11388 285
  99.0805 7780.1 195
  109.0649 5286.8 132
  115.0755 3147.6 79
  121.0647 9301.9 233
  123.0805 1680.1 42
  127.0752 1501.1 37
  131.0731 10051.7 252
  141.0906 3003.3 75
  147.068 27877.8 699
  148.0758 6163.7 154
  162.0915 34538.4 867
  163.0991 39787 999
  180.1021 8362.5 209
//