MassBank Record: ET090603



 MEX_178.1226_10.2; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET090603
RECORD_TITLE: MEX_178.1226_10.2; 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 906

CH$NAME: MEX_178.1226_10.2 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C11H15NO CH$EXACT_MASS: 177.1154 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 10.1 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 178.1226 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$SPLASH: splash10-0a4i-9500000000-232991fd87bbd22b720c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0024 C3HO+ 1 53.0022 3.19 56.0495 C3H6N+ 1 56.0495 0.44 57.0573 C3H7N+ 1 57.0573 -0.19 58.0651 C3H8N+ 1 58.0651 0.25 59.0491 C3H7O+ 1 59.0491 0.15 91.054 C7H7+ 1 91.0542 -2.16 96.0443 C5H6NO+ 1 96.0444 -0.63 100.0755 C5H10NO+ 1 100.0757 -1.7 105.0698 C8H9+ 1 105.0699 -0.73 107.0491 C7H7O+ 1 107.0491 -0.67 119.086 C9H11+ 1 119.0855 3.64 121.0647 C8H9O+ 1 121.0648 -0.75 123.0804 C8H11O+ 1 123.0804 -0.5 132.0808 C9H10N+ 1 132.0808 0.49 133.0648 C9H9O+ 1 133.0648 -0.24 133.1011 C10H13+ 1 133.1012 -0.28 143.0859 C11H11+ 1 143.0855 2.75 146.0723 C10H10O+ 1 146.0726 -2.37 160.1121 C11H14N+ 1 160.1121 -0.16 161.096 C11H13O+ 1 161.0961 -0.63 163.099 C10H13NO+ 1 163.0992 -1.2 178.1225 C11H16NO+ 1 178.1226 -0.85 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 53.0024 1060.9 2 56.0495 12806.8 28 57.0573 59813.4 132 58.0651 451980.5 999 59.0491 4135.9 9 91.054 1761.3 3 96.0443 987.2 2 100.0755 4388.9 9 105.0698 4436.4 9 107.0491 876.4 1 119.086 832.2 1 121.0647 32006.7 70 123.0804 1319 2 132.0808 1318.2 2 133.0648 999.3 2 133.1011 16211.1 35 143.0859 1697 3 146.0723 5577.9 12 160.1121 3237.2 7 161.096 47279.1 104 163.099 3296.6 7 178.1225 214155.5 473 //