MassBank Record: ET180104



 SPI_328.2483_12.0; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180104
RECORD_TITLE: SPI_328.2483_12.0; 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, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-0udl-1900000000-330d185126cc5b8a1a13 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.46 57.0699 C4H9+ 1 57.0699 -0.47 58.0651 C3H8N+ 1 58.0651 0.07 59.0491 C3H7O+ 1 59.0491 0.15 67.0542 C5H7+ 1 67.0542 -1.14 70.0651 C4H8N+ 1 70.0651 -0.79 72.0807 C4H10N+ 1 72.0808 -0.36 74.06 C3H8NO+ 1 74.06 -0.81 81.0698 C6H9+ 1 81.0699 -0.7 84.0808 C5H10N+ 1 84.0808 -0.07 86.0964 C5H12N+ 1 86.0964 -0.07 91.0542 C7H7+ 1 91.0542 -0.29 98.0965 C6H12N+ 1 98.0964 0.86 100.112 C6H14N+ 1 100.1121 -0.86 102.0912 C5H12NO+ 1 102.0913 -0.98 114.1276 C7H16N+ 1 114.1277 -1.28 116.107 C6H14NO+ 1 116.107 0.34 123.1168 C9H15+ 1 123.1168 0.03 126.1277 C8H16N+ 1 126.1277 -0.6 144.1382 C8H18NO+ 1 144.1383 -0.42 160.1332 C8H18NO2+ 1 160.1332 -0.22 167.0728 C12H9N+ 1 167.073 -0.66 169.084 C7H11N3O2+ 1 169.0846 -3.18 196.1119 C14H14N+ 1 196.1121 -0.79 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 56.0495 178035.1 5 57.0699 40145.2 1 58.0651 3013305 95 59.0491 70533.3 2 67.0542 103168.1 3 70.0651 40832.8 1 72.0807 6190288.5 195 74.06 35963.2 1 81.0698 292948.8 9 84.0808 824330.8 26 86.0964 339946 10 91.0542 43318.1 1 98.0965 139873.1 4 100.112 31600346 999 102.0912 1306069.6 41 114.1276 32008.6 1 116.107 141526.4 4 123.1168 259021.5 8 126.1277 648666.8 20 144.1382 21987550 695 160.1332 75908.6 2 167.0728 83010.6 2 169.084 242032 7 196.1119 531020.7 16 //