ACCESSION: MSBNK-Eawag_Additional_Specs-ET180202
RECORD_TITLE: SPI_314.2691_15.4; 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 1802

CH$NAME: SPI_314.2691_15.4
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 15.2 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 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$SPLASH: splash10-03di-0903000000-1f6e4e9bcb1dec675a2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.64
  58.0652 C3H8N+ 1 58.0651 0.59
  60.0444 C2H6NO+ 1 60.0444 0.16
  60.0806 C3H10N+ 1 60.0808 -2.26
  70.0653 C4H8N+ 1 70.0651 2.77
  72.0808 C4H10N+ 1 72.0808 -0.08
  84.0807 C5H10N+ 1 84.0808 -0.66
  86.0965 C5H12N+ 1 86.0964 0.63
  88.0757 C4H10NO+ 1 88.0757 0.11
  98.0965 C6H12N+ 1 98.0964 0.25
  100.1121 C6H14N+ 1 100.1121 0.14
  102.0915 C5H12NO+ 1 102.0913 1.56
  126.1277 C8H16N+ 1 126.1277 -0.52
  130.1227 C7H16NO+ 1 130.1226 0.69
  142.1227 C8H16NO+ 1 142.1226 0.7
  144.1384 C8H18NO+ 1 144.1383 0.76
  160.1333 C8H18NO2+ 1 160.1332 0.72
  229.1798 C13H25O3+ 1 229.1798 -0.27
  314.269 C18H36NO3+ 1 314.269 0.25
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0698 1418.5 1
  58.0652 1570.3 2
  60.0444 2413.6 3
  60.0806 1994.2 2
  70.0653 1686.2 2
  72.0808 4106.1 5
  84.0807 5156.3 6
  86.0965 1351.2 1
  88.0757 56745.5 72
  98.0965 7575.8 9
  100.1121 88802.9 113
  102.0915 7604.7 9
  126.1277 7056 9
  130.1227 414524.6 530
  142.1227 30447.5 38
  144.1384 64003.1 81
  160.1333 780421.9 999
  229.1798 1779.7 2
  314.269 478370.9 612
//