MassBank Record: ET090604



 MEX_178.1226_10.2; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET090604
RECORD_TITLE: MEX_178.1226_10.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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 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$SPLASH: splash10-0a4i-9200000000-d46f6424250131634f0d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.73 53.0385 C4H5+ 1 53.0386 -1.26 53.9975 C2NO+ 1 53.9974 1.11 56.0495 C3H6N+ 1 56.0495 -0.1 57.0573 C3H7N+ 1 57.0573 -0.01 58.0651 C3H8N+ 1 58.0651 0.25 59.0492 C3H7O+ 1 59.0491 0.66 91.0544 C7H7+ 1 91.0542 2.23 93.0702 C7H9+ 1 93.0699 3.04 94.065 C6H8N+ 1 94.0651 -1.34 96.044 C5H6NO+ 1 96.0444 -4.17 97.0074 C8H+ 1 97.0073 1.38 100.0756 C5H10NO+ 1 100.0757 -0.6 105.0697 C8H9+ 1 105.0699 -1.21 107.0496 C7H7O+ 1 107.0491 4.47 121.0647 C8H9O+ 1 121.0648 -0.42 123.0807 C8H11O+ 1 123.0804 2.26 128.0625 C10H8+ 1 128.0621 3.27 132.0804 C9H10N+ 1 132.0808 -2.92 133.0654 C9H9O+ 1 133.0648 4.57 133.1012 C10H13+ 1 133.1012 -0.05 143.0857 C11H11+ 1 143.0855 1.56 146.0728 C10H10O+ 1 146.0726 1.19 160.1123 C11H14N+ 1 160.1121 1.46 161.0959 C11H13O+ 1 161.0961 -1.13 178.1222 C11H16NO+ 1 178.1226 -2.59 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 53.0022 3353.4 8 53.0385 813.4 1 53.9975 1393.3 3 56.0495 9739.1 23 57.0573 58360 140 58.0651 416070.6 999 59.0492 1690.2 4 91.0544 6412.3 15 93.0702 1408.2 3 94.065 881.7 2 96.044 866.2 2 97.0074 1106.2 2 100.0756 5833 14 105.0697 8348.3 20 107.0496 903.2 2 121.0647 27884.2 66 123.0807 1037.2 2 128.0625 1242.3 2 132.0804 1110 2 133.0654 977.8 2 133.1012 12517.7 30 143.0857 3229.1 7 146.0728 9664 23 160.1123 1193.6 2 161.0959 15989.5 38 178.1222 25856.5 62 //