ACCESSION: MSBNK-Eawag_Additional_Specs-ET180803
RECORD_TITLE: SPI_314.2691_12.0; LC-ESI-QFT; MS2; CE: 45; 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 1808

CH$NAME: SPI_314.2691_12.0
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₈H₃₅NO₃
CH$EXACT_MASS: 313.2617
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 11.9 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 314.269
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$SPLASH: splash10-0006-0900000000-5ead08e97234265d28f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 2.16
  58.0651 C3H8N+ 1 58.0651 0.25
  60.0807 C3H10N+ 1 60.0808 -0.93
  67.0542 C5H7+ 1 67.0542 0.35
  72.0808 C4H10N+ 1 72.0808 0.34
  81.07 C6H9+ 1 81.0699 1.15
  84.0808 C5H10N+ 1 84.0808 0.65
  95.0855 C7H11+ 1 95.0855 -0.39
  97.0649 C6H9O+ 1 97.0648 1.12
  100.1121 C6H14N+ 1 100.1121 0.34
  102.0916 C5H12NO+ 1 102.0913 2.74
  126.1278 C8H16N+ 1 126.1277 0.51
  144.1384 C8H18NO+ 1 144.1383 0.76
  162.1489 C8H20NO2+ 1 162.1489 0.34
  296.2584 C18H34NO2+ 1 296.2584 -0.15
  314.2691 C18H36NO3+ 1 314.269 0.44
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.07 1440.4 1
  58.0651 10093.6 11
  60.0807 1436.9 1
  67.0542 1787.4 1
  72.0808 29086.8 32
  81.07 4757.1 5
  84.0808 2093.6 2
  95.0855 1947.7 2
  97.0649 1040.5 1
  100.1121 329669.9 366
  102.0916 6988 7
  126.1278 13355.5 14
  144.1384 898512.9 999
  162.1489 7559.7 8
  296.2584 12654.3 14
  314.2691 9669.1 10
//