MassBank Record: ET180103



 SPI_328.2483_12.0; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180103
RECORD_TITLE: SPI_328.2483_12.0; LC-ESI-QFT; MS2; CE: 45; 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 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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 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$SPLASH: splash10-0006-0900000000-9d8d83a7f1d1246baca6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0493 C3H6N+ 1 56.0495 -2.6 58.0651 C3H8N+ 1 58.0651 -0.44 59.0492 C3H7O+ 1 59.0491 0.66 72.0807 C4H10N+ 1 72.0808 -0.5 81.0699 C6H9+ 1 81.0699 0.41 84.0808 C5H10N+ 1 84.0808 -0.19 86.0963 C5H12N+ 1 86.0964 -1.58 100.112 C6H14N+ 1 100.1121 -0.76 102.0913 C5H12NO+ 1 102.0913 -0.49 116.1071 C6H14NO+ 1 116.107 0.77 123.1168 C9H15+ 1 123.1168 -0.46 126.1277 C8H16N+ 1 126.1277 -0.6 144.1382 C8H18NO+ 1 144.1383 -0.84 160.1331 C8H18NO2+ 1 160.1332 -0.91 196.1119 C14H14N+ 1 196.1121 -0.79 328.248 C18H34NO4+ 1 328.2482 -0.62 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 56.0493 68545.2 1 58.0651 987532.1 20 59.0492 48637 1 72.0807 2090708.8 44 81.0699 118526.4 2 84.0808 328361.4 6 86.0963 167460.5 3 100.112 22297538 473 102.0913 763422.1 16 116.1071 105416.1 2 123.1168 305285.6 6 126.1277 562562 11 144.1382 47028116 999 160.1331 324565.2 6 196.1119 720912.9 15 328.248 613988.1 13 //