ACCESSION: MSBNK-Eawag_Additional_Specs-ET181601
RECORD_TITLE: SPI_300.2536_10.7; LC-ESI-QFT; MS2; CE: 35; 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) 2015 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 Transformation product, tentative ID (Level 3 TP Class)
COMMENT: INTERNAL_ID 1816

CH$NAME: SPI_300.2536_10.7
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₇H₃₃NO₃
CH$EXACT_MASS: 299.2460
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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 10.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 121.0648
MS$FOCUSED_ION: PRECURSOR_M/Z 300.2536
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual extraction from Xcalibur

PK$SPLASH: splash10-00di-0900000000-022e42e02060866ade65
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.9739 1246.9 17
  61.1388 1108.9 15
  67.2448 1565.7 21
  84.2844 1301.5 18
  88.0759 1958.9 27
  89.0596 2762.3 38
  100.1123 5958.3 81
  121.0648 73559.0 999
  142.1104 1482.6 20
  144.1385 29908.0 406
  158.6715 1461.9 20
  199.0134 1271.6 17
  271.9814 1398.9 19
  276.3094 1359.1 18
  300.2524 5091.2 69
//