ACCESSION: MSBNK-Eawag_Additional_Specs-ET180102
RECORD_TITLE: SPI_328.2483_12.0; 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 1801

CH$NAME: SPI_328.2483_12.0
CH$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 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 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$SPLASH: splash10-0006-0903000000-fb8440c44ffa48b546ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0575 C3H7N+ 1 57.0573 3.49
  58.0649 C3H8N+ 1 58.0651 -3.37
  72.0807 C4H10N+ 1 72.0808 -0.77
  100.112 C6H14N+ 1 100.1121 -0.56
  102.0915 C5H12NO+ 1 102.0913 1.17
  126.1277 C8H16N+ 1 126.1277 0.03
  144.1382 C8H18NO+ 1 144.1383 -0.77
  160.1331 C8H18NO2+ 1 160.1332 -0.59
  196.112 C14H14N+ 1 196.1121 -0.39
  328.2481 C18H34NO4+ 1 328.2482 -0.35
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0575 50698.1 1
  58.0649 179348.5 3
  72.0807 226567.3 4
  100.112 6181244.5 126
  102.0915 85955.2 1
  126.1277 89353.4 1
  144.1382 48841852 999
  160.1331 185572.7 3
  196.112 618268.1 12
  328.2481 19476450 398
//