MassBank Record: ET090602



 MEX_178.1226_10.2; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET090602
RECORD_TITLE: MEX_178.1226_10.2; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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$SPLASH: splash10-004i-2900000000-f295023589e63a016fc9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.08 57.0573 C3H7N+ 1 57.0573 -0.71 58.0651 C3H8N+ 1 58.0651 -0.27 59.0491 C3H7O+ 1 59.0491 -1.21 91.0542 C7H7+ 1 91.0542 -0.62 100.0755 C5H10NO+ 1 100.0757 -1.7 101.0596 C5H9O2+ 1 101.0597 -0.85 102.055 C4H8NO2+ 1 102.055 0.54 121.0647 C8H9O+ 1 121.0648 -0.59 133.065 C9H9O+ 1 133.0648 1.87 133.101 C10H13+ 1 133.1012 -1.33 160.1118 C11H14N+ 1 160.1121 -1.97 161.0959 C11H13O+ 1 161.0961 -1.31 178.1225 C11H16NO+ 1 178.1226 -0.62 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 56.0495 9592.3 10 57.0573 33925.7 38 58.0651 263671.3 300 59.0491 4361.1 4 91.0542 1419.2 1 100.0755 6320 7 101.0596 1014.6 1 102.055 1461.5 1 121.0647 12800 14 133.065 1017 1 133.101 2197.1 2 160.1118 2179.6 2 161.0959 42159.4 47 178.1225 877642.2 999 //