ACCESSION: MSBNK-Eawag_Additional_Specs-ET120701
RECORD_TITLE: NVE_274.1802_16.6; LC-ESI-QFT; MS2; CE: 15; 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: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1207

CH$NAME: NVE_274.1802_16.6
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₇H₂₃NO₂
CH$EXACT_MASS: 273.1729
CH$SMILES: COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1
CH$IUPAC: InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19)
CH$LINK: INCHIKEY KBTRXOVQHFGXMN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90891601
CH$LINK: PUBCHEM CID:133052761

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 16.2 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 274.1802
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$SPLASH: splash10-014i-3390000000-b2093dc900220b4d93b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 0.66
  60.0808 C3H10N+ 1 60.0808 -0.26
  61.0396 CH5N2O+ 1 61.0396 -0.48
  72.0442 C3H6NO+ 1 72.0444 -2.22
  121.065 C8H9O+ 1 121.0648 1.56
  166.1226 C10H16NO+ 1 166.1226 -0.06
  192.1025 C11H14NO2+ 1 192.1019 2.94
  215.1432 C15H19O+ 1 215.143 0.6
  232.1695 C15H22NO+ 1 232.1696 -0.48
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  60.0444 1131.7 16
  60.0808 18535.4 270
  61.0396 5020.9 73
  72.0442 1072 15
  121.065 1498.3 21
  166.1226 24808.1 361
  192.1025 3257.9 47
  215.1432 68543.8 999
  232.1695 8388.7 122
//