ACCESSION: MSBNK-Eawag_Additional_Specs-ET161206
RECORD_TITLE: PRI_303.1340_15.8; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-00di-1900000000-c3744633b70989814c2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.79
59.0491 C3H7O+ 1 59.0491 -0.53
91.0542 C7H7+ 1 91.0542 0.26
105.0703 C8H9+ 1 105.0699 3.55
116.0492 C8H6N+ 1 116.0495 -2.29
119.0857 C9H11+ 1 119.0855 1.37
128.0622 C10H8+ 1 128.0621 1.47
129.0699 C10H9+ 1 129.0699 0.1
131.0239 C7H3N2O+ 1 131.024 -0.83
134.0599 C8H8NO+ 1 134.06 -1.34
142.0526 C9H6N2+ 1 142.0525 0.64
143.0606 C9H7N2+ 1 143.0604 1.58
147.0551 C8H7N2O+ 1 147.0553 -1.15
160.063 C9H8N2O+ 1 160.0631 -0.59
171.0553 C10H7N2O+ 1 171.0553 0.06
203.0822 C11H11N2O2+ 1 203.0815 3.48
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
55.0543 13625.2 295
59.0491 3847.2 83
91.0542 4136.1 89
105.0703 1516.9 32
116.0492 7302.2 158
119.0857 1203.8 26
128.0622 1666.7 36
129.0699 3621 78
131.0239 4457.3 96
134.0599 9657 209
142.0526 6328 137
143.0606 6810.4 147
147.0551 6274.6 135
160.063 14162.8 306
171.0553 46130.3 999
203.0822 1793.7 38
//
