ACCESSION: MSBNK-Eawag_Additional_Specs-ET161204
RECORD_TITLE: PRI_303.1340_15.8; 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, 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 60 (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: splash10-0fk9-2950000000-2099ecc2caa8702e4ccb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.03
59.0491 C3H7O+ 1 59.0491 -0.19
83.049 C5H7O+ 1 83.0491 -1.7
91.0542 C7H7+ 1 91.0542 -0.29
101.0597 C5H9O2+ 1 101.0597 -0.16
105.07 C8H9+ 1 105.0699 1.27
107.0852 C8H11+ 1 107.0855 -3.33
119.0861 C9H11+ 1 119.0855 4.65
129.0697 C10H9+ 1 129.0699 -1.21
131.0238 C7H3N2O+ 1 131.024 -1.29
143.0606 C9H7N2+ 1 143.0604 1.51
144.068 C9H8N2+ 1 144.0682 -1.46
147.0552 C8H7N2O+ 1 147.0553 -0.74
157.1009 C12H13+ 1 157.1012 -1.95
160.0631 C9H8N2O+ 1 160.0631 0.04
171.0552 C10H7N2O+ 1 171.0553 -0.7
203.0813 C11H11N2O2+ 1 203.0815 -0.96
215.0818 C12H11N2O2+ 1 215.0815 1.52
303.1336 C16H19N2O4+ 1 303.1339 -0.94
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
55.0542 14751.1 179
59.0491 3609.8 43
83.049 5777.8 70
91.0542 990 12
101.0597 1935.7 23
105.07 1274.7 15
107.0852 841.9 10
119.0861 901.2 10
129.0697 1308.6 15
131.0238 945.1 11
143.0606 1852.5 22
144.068 4618 56
147.0552 2088.7 25
157.1009 3576.3 43
160.0631 3644.9 44
171.0552 82081.3 999
203.0813 63558.2 773
215.0818 4826.2 58
303.1336 1852.3 22
//
