MassBank Record: ET180605



 SPI_328.2485_15.0; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180605
RECORD_TITLE: SPI_328.2485_15.0; LC-ESI-QFT; MS2; CE: 75; 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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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$SPLASH: splash10-0019-9700000000-73caf0be20b7f1fa8705 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 0.52 55.0542 C4H7+ 1 55.0542 0.06 56.0495 C3H6N+ 1 56.0495 0.26 57.0699 C4H9+ 1 57.0699 -0.29 58.0651 C3H8N+ 1 58.0651 0.25 70.0649 C4H8N+ 1 70.0651 -2.79 72.0809 C4H10N+ 1 72.0808 1.31 73.0284 C3H5O2+ 1 73.0284 0.33 81.0699 C6H9+ 1 81.0699 0.78 84.0444 C4H6NO+ 1 84.0444 0.47 84.0808 C5H10N+ 1 84.0808 -0.07 86.06 C4H8NO+ 1 86.06 -1.05 86.0964 C5H12N+ 1 86.0964 -0.07 88.0757 C4H10NO+ 1 88.0757 0 100.1119 C6H14N+ 1 100.1121 -1.36 102.0912 C5H12NO+ 1 102.0913 -1.08 114.0913 C6H12NO+ 1 114.0913 -0.35 130.0863 C6H12NO2+ 1 130.0863 0.04 156.102 C8H14NO2+ 1 156.1019 0.67 174.1125 C8H16NO3+ 1 174.1125 0.06 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 55.0179 1605.7 4 55.0542 1518.2 4 56.0495 5466.6 16 57.0699 1721.8 5 58.0651 76976.5 237 70.0649 908.2 2 72.0809 12807.4 39 73.0284 28250.4 87 81.0699 1227 3 84.0444 6303.6 19 84.0808 12229.8 37 86.06 11781.5 36 86.0964 2291.4 7 88.0757 324173.5 999 100.1119 4403.9 13 102.0912 1726.1 5 114.0913 24657 75 130.0863 293899.4 905 156.102 1111.3 3 174.1125 69036.6 212 //