ACCESSION: MSBNK-Eawag_Additional_Specs-ET120702
RECORD_TITLE: NVE_274.1802_16.6; 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, 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 1207
CH$NAME: NVE_274.1802_16.6
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C17H23NO2
CH$EXACT_MASS: 273.1729
CH$SMILES: COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1
CH$IUPAC: InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19)
CH$LINK: INCHIKEY
KBTRXOVQHFGXMN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90891601
CH$LINK: PUBCHEM
CID:133052761
AC$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 30 (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$CHROMATOGRAPHY: RETENTION_TIME 16.2 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 274.1802
MS$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: splash10-014i-2390000000-f9d6b71983ed2cfa2583
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0442 C2H6NO+ 1 60.0444 -2.5
60.0808 C3H10N+ 1 60.0808 0.4
72.0443 C3H6NO+ 1 72.0444 -0.84
81.0698 C6H9+ 1 81.0699 -0.95
95.0854 C7H11+ 1 95.0855 -1.02
107.0857 C8H11+ 1 107.0855 1.62
121.0648 C8H9O+ 1 121.0648 -0.18
124.112 C8H14N+ 1 124.1121 -0.61
135.0802 C9H11O+ 1 135.0804 -1.64
147.0801 C10H11O+ 1 147.0804 -2.32
150.0917 C9H12NO+ 1 150.0913 2.6
159.0805 C11H11O+ 1 159.0804 0.24
166.1227 C10H16NO+ 1 166.1226 0.24
173.0962 C12H13O+ 1 173.0961 0.63
192.1018 C11H14NO2+ 1 192.1019 -0.39
215.1431 C15H19O+ 1 215.143 0.5
232.1697 C15H22NO+ 1 232.1696 0.38
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
60.0442 4486.1 49
60.0808 16536.1 182
72.0443 5486.3 60
81.0698 1003.4 11
95.0854 1171.5 12
107.0857 7001.1 77
121.0648 7562.2 83
124.112 4276 47
135.0802 1433.8 15
147.0801 3844.2 42
150.0917 1933.6 21
159.0805 1478.3 16
166.1227 15320.7 169
173.0962 1519.5 16
192.1018 1174 12
215.1431 90465.7 999
232.1697 14972.4 165
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