ACCESSION: MSBNK-Eawag_Additional_Specs-ET180602
RECORD_TITLE: SPI_328.2485_15.0; LC-ESI-QFT; MS2; CE: 30; 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 1806

CH$NAME: SPI_328.2485_15.0
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₈H₃₃NO₄
CH$EXACT_MASS: 327.2410
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 14.7 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 328.2482
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$SPLASH: splash10-00di-0901000000-ef1425730eb394e684de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0808 C3H10N+ 1 60.0808 -0.1
  88.0757 C4H10NO+ 1 88.0757 0
  102.0548 C4H8NO2+ 1 102.055 -1.42
  114.0913 C6H12NO+ 1 114.0913 -0.35
  130.0863 C6H12NO2+ 1 130.0863 0.04
  132.1019 C6H14NO2+ 1 132.1019 0.34
  144.1384 C8H18NO+ 1 144.1383 0.97
  174.1125 C8H16NO3+ 1 174.1125 0.35
  190.1072 C8H16NO4+ 1 190.1074 -0.86
  268.2267 C16H30NO2+ 1 268.2271 -1.62
  328.2483 C18H34NO4+ 1 328.2482 0.11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  60.0808 1053.5 1
  88.0757 1922.6 2
  102.0548 1351.2 1
  114.0913 9055.1 10
  130.0863 98971 115
  132.1019 1376 1
  144.1384 8004.4 9
  174.1125 857471.5 999
  190.1072 2029.3 2
  268.2267 3802.8 4
  328.2483 187470.7 218
//