MassBank Record: ET180203



 SPI_314.2691_15.4; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180203
RECORD_TITLE: SPI_314.2691_15.4; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 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$SPLASH: splash10-001r-3900000000-b2f3532430737d01dae7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -2.06 57.0699 C4H9+ 1 57.0699 -0.12 58.0651 C3H8N+ 1 58.0651 -0.44 60.0444 C2H6NO+ 1 60.0444 0.66 60.0808 C3H10N+ 1 60.0808 -0.1 69.0698 C5H9+ 1 69.0699 -1.26 70.0651 C4H8N+ 1 70.0651 0.06 72.0808 C4H10N+ 1 72.0808 -0.22 74.0599 C3H8NO+ 1 74.06 -1.76 81.0699 C6H9+ 1 81.0699 0.41 84.0807 C5H10N+ 1 84.0808 -1.26 86.0601 C4H8NO+ 1 86.06 0.69 86.0966 C5H12N+ 1 86.0964 2.14 88.0757 C4H10NO+ 1 88.0757 0.34 95.0854 C7H11+ 1 95.0855 -1.12 98.0963 C6H12N+ 1 98.0964 -1.08 100.1121 C6H14N+ 1 100.1121 0.04 102.0914 C5H12NO+ 1 102.0913 0.29 114.0913 C6H12NO+ 1 114.0913 -0.79 118.086 C5H12NO2+ 1 118.0863 -1.91 126.1279 C8H16N+ 1 126.1277 1.22 130.1227 C7H16NO+ 1 130.1226 0.46 142.1227 C8H16NO+ 1 142.1226 0.77 144.1384 C8H18NO+ 1 144.1383 0.41 160.1333 C8H18NO2+ 1 160.1332 0.34 162.1494 C8H20NO2+ 1 162.1489 3.54 229.18 C13H25O3+ 1 229.1798 0.65 314.268 C18H36NO3+ 1 314.269 -3.15 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 56.0494 1403.8 2 57.0699 4524.7 6 58.0651 12285.2 18 60.0444 34232.1 51 60.0808 1823.5 2 69.0698 1301.9 1 70.0651 25865.4 39 72.0808 26178.4 39 74.0599 4840.7 7 81.0699 2075.4 3 84.0807 6513.2 9 86.0601 1091.7 1 86.0966 8390.2 12 88.0757 349664.2 531 95.0854 2325.9 3 98.0963 3945.8 5 100.1121 233193.8 354 102.0914 42677.6 64 114.0913 7398.9 11 118.086 3750.3 5 126.1279 7970.9 12 130.1227 657708.2 999 142.1227 12462.3 18 144.1384 36947.7 56 160.1333 269140.6 408 162.1494 1621.6 2 229.18 1207.6 1 314.268 10494.6 15 //