MassBank Record: ET180205



 SPI_314.2691_15.4; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180205
RECORD_TITLE: SPI_314.2691_15.4; 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 1802

CH$NAME: SPI_314.2691_15.4 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C18H35NO3 CH$EXACT_MASS: 313.2617 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 15.2 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 314.269 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$SPLASH: splash10-0gw0-9400000000-869dd370fd95652fd319 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.36 55.0543 C4H7+ 1 55.0542 0.61 56.0496 C3H6N+ 1 56.0495 1.86 57.0698 C4H9+ 1 57.0699 -1.17 58.0652 C3H8N+ 1 58.0651 0.76 60.0444 C2H6NO+ 1 60.0444 1 67.0543 C5H7+ 1 67.0542 1.09 69.0698 C5H9+ 1 69.0699 -0.53 70.0651 C4H8N+ 1 70.0651 0.06 72.0808 C4H10N+ 1 72.0808 0.2 74.06 C3H8NO+ 1 74.06 -0.54 81.0699 C6H9+ 1 81.0699 -0.33 84.0809 C5H10N+ 1 84.0808 1.83 86.0602 C4H8NO+ 1 86.06 1.97 86.0964 C5H12N+ 1 86.0964 -0.07 88.0757 C4H10NO+ 1 88.0757 0.45 95.0854 C7H11+ 1 95.0855 -1.75 100.1121 C6H14N+ 1 100.1121 0.24 102.0913 C5H12NO+ 1 102.0913 -0.3 114.0914 C6H12NO+ 1 114.0913 0.61 130.1227 C7H16NO+ 1 130.1226 0.46 142.1229 C8H16NO+ 1 142.1226 2.11 144.1386 C8H18NO+ 1 144.1383 2.01 160.1334 C8H18NO2+ 1 160.1332 1.09 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 53.0022 2006.3 9 55.0543 1321.8 6 56.0496 1803.5 8 57.0698 6214.4 28 58.0652 46625 216 60.0444 112780.5 522 67.0543 4079.1 18 69.0698 1496.5 6 70.0651 48071.3 222 72.0808 59236.3 274 74.06 13093.1 60 81.0699 3256 15 84.0809 6903.9 32 86.0602 1849.2 8 86.0964 7249.4 33 88.0757 215507.2 999 95.0854 3866.2 17 100.1121 148457.3 688 102.0913 21424.3 99 114.0914 27993.5 129 130.1227 46433.7 215 142.1229 1059.7 4 144.1386 4565.9 21 160.1334 2115.7 9 //