MassBank Record: ET090605



 MEX_178.1226_10.2; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET090605
RECORD_TITLE: MEX_178.1226_10.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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 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$SPLASH: splash10-0a4i-9100000000-9caa61f52b670b6bf761 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0021 C3HO+ 1 53.0022 -1.15 53.0386 C4H5+ 1 53.0386 0.82 56.0495 C3H6N+ 1 56.0495 0.61 57.0573 C3H7N+ 1 57.0573 -0.01 58.0651 C3H8N+ 1 58.0651 0.25 59.0493 C3H7O+ 1 59.0491 2.69 65.0384 C5H5+ 1 65.0386 -3.33 72.0441 C3H6NO+ 1 72.0444 -3.61 79.0543 C6H7+ 1 79.0542 0.42 91.0542 C7H7+ 1 91.0542 -0.4 93.0699 C7H9+ 1 93.0699 -0.07 94.0654 C6H8N+ 1 94.0651 3.34 95.0491 C6H7O+ 1 95.0491 -0.22 100.0758 C5H10NO+ 1 100.0757 0.8 105.0698 C8H9+ 1 105.0699 -0.92 121.0647 C8H9O+ 1 121.0648 -0.84 128.0622 C10H8+ 1 128.0621 1 133.1013 C10H13+ 1 133.1012 0.62 143.086 C11H11+ 1 143.0855 3.59 146.0725 C10H10O+ 1 146.0726 -0.59 161.0966 C11H13O+ 1 161.0961 3.16 163.0999 C10H13NO+ 1 163.0992 4.32 178.1224 C11H16NO+ 1 178.1226 -1.13 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 53.0021 3231.9 10 53.0386 1321.4 4 56.0495 8554.4 26 57.0573 47228.1 147 58.0651 319878.9 999 59.0493 1230.6 3 65.0384 932.8 2 72.0441 1004.1 3 79.0543 1144.1 3 91.0542 13321.9 41 93.0699 6237.6 19 94.0654 1056.9 3 95.0491 1748 5 100.0758 3942.2 12 105.0698 9236.3 28 121.0647 19544.6 61 128.0622 1385.8 4 133.1013 5750.2 17 143.086 1051.6 3 146.0725 9650.8 30 161.0966 3677.8 11 163.0999 3700.6 11 178.1224 1487.9 4 //