ACCESSION: MSBNK-Eawag_Additional_Specs-ET161203
RECORD_TITLE: PRI_303.1340_15.8; 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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1612
CH$NAME: PRI_303.1340_15.8
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H18N2O4
CH$EXACT_MASS: 302.1267
CH$SMILES: COC1=CC2=CC=CN=C2C(=C1)N(C=O)C(C)CCC(O)=O
CH$IUPAC: InChI=1S/C16H18N2O4/c1-11(5-6-15(20)21)18(10-19)14-9-13(22-2)8-12-4-3-7-17-16(12)14/h3-4,7-11H,5-6H2,1-2H3,(H,20,21)
CH$LINK: INCHIKEY
HWLCTPIUUFQVEK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10891603
CH$LINK: PUBCHEM
CID:133052762
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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, 3.0x150mm, 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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 303.1339
MS$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: splash10-0udi-0293000000-96b4625a7ed94c577c26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.61
57.0697 C4H9+ 1 57.0699 -3.62
83.0491 C5H7O+ 1 83.0491 -0.74
101.0596 C5H9O2+ 1 101.0597 -0.65
107.0851 C8H11+ 1 107.0855 -3.8
157.1019 C12H13+ 1 157.1012 4.28
171.0552 C10H7N2O+ 1 171.0553 -0.35
203.0814 C11H11N2O2+ 1 203.0815 -0.46
215.081 C12H11N2O2+ 1 215.0815 -2.34
253.0972 C15H13N2O2+ 1 253.0972 0.1
285.1234 C16H17N2O3+ 1 285.1234 0.14
303.1338 C16H19N2O4+ 1 303.1339 -0.34
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
55.0543 6666 57
57.0697 1005.4 8
83.0491 5016.5 43
101.0596 7337.5 63
107.0851 811.9 6
157.1019 1736.5 14
171.0552 24909.4 213
203.0814 116335.7 999
215.081 1039.7 8
253.0972 5916.9 50
285.1234 5255.9 45
303.1338 49539.8 425
//
