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MassBank Record: MSBNK-Eawag_Additional_Specs-ET180604

SPI_328.2485_15.0; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET180604
RECORD_TITLE: SPI_328.2485_15.0; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0089-3900000000-ffe497c4c281ec28ba08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.26
  58.0651 C3H8N+ 1 58.0651 0.25
  60.0808 C3H10N+ 1 60.0808 0.4
  67.0541 C5H7+ 1 67.0542 -2.63
  72.0808 C4H10N+ 1 72.0808 -0.08
  73.0282 C3H5O2+ 1 73.0284 -2.13
  81.0701 C6H9+ 1 81.0699 3.12
  83.0856 C6H11+ 1 83.0855 0.4
  84.0443 C4H6NO+ 1 84.0444 -1.07
  84.0809 C5H10N+ 1 84.0808 1.36
  86.0601 C4H8NO+ 1 86.06 1.04
  86.0964 C5H12N+ 1 86.0964 -0.3
  88.0757 C4H10NO+ 1 88.0757 0.22
  100.1118 C6H14N+ 1 100.1121 -2.66
  102.0913 C5H12NO+ 1 102.0913 -0.1
  114.0914 C6H12NO+ 1 114.0913 0.26
  130.0863 C6H12NO2+ 1 130.0863 0.27
  132.1019 C6H14NO2+ 1 132.1019 -0.11
  144.1016 C7H14NO2+ 1 144.1019 -2.05
  144.1382 C8H18NO+ 1 144.1383 -0.84
  156.1018 C8H14NO2+ 1 156.1019 -0.67
  174.1125 C8H16NO3+ 1 174.1125 0.35
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  56.0495 1103.3 2
  58.0651 27592.1 64
  60.0808 1865.1 4
  67.0541 921.5 2
  72.0808 13856.2 32
  73.0282 8229.5 19
  81.0701 1148.1 2
  83.0856 2101 4
  84.0443 5327.1 12
  84.0809 11184.4 25
  86.0601 4963.8 11
  86.0964 2006.5 4
  88.0757 183044 425
  100.1118 5784.9 13
  102.0913 1833.1 4
  114.0914 32973.3 76
  130.0863 429818.3 999
  132.1019 2355.3 5
  144.1016 1880.5 4
  144.1382 1842.4 4
  156.1018 6526.5 15
  174.1125 297437.3 691
//

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