ACCESSION: MSBNK-Eawag_Additional_Specs-ET120704
RECORD_TITLE: NVE_274.1802_16.6; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.2 min
AC$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: splash10-00di-6900000000-79591bd814ec18ed7ce3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.42
57.0699 C4H9+ 1 57.0699 0.93
60.0444 C2H6NO+ 1 60.0444 -0.34
60.0808 C3H10N+ 1 60.0808 0.4
61.0395 CH5N2O+ 1 61.0396 -1.79
67.0541 C5H7+ 1 67.0542 -1.89
69.0697 C5H9+ 1 69.0699 -2.56
70.0651 C4H8N+ 1 70.0651 0.06
71.0856 C5H11+ 1 71.0855 0.75
72.0444 C3H6NO+ 1 72.0444 -0.14
79.0542 C6H7+ 1 79.0542 -0.34
81.0699 C6H9+ 1 81.0699 -0.21
88.0757 C4H10NO+ 1 88.0757 0
91.0543 C7H7+ 1 91.0542 0.59
93.0699 C7H9+ 1 93.0699 -0.29
95.0855 C7H11+ 1 95.0855 0.03
102.0911 C5H12NO+ 1 102.0913 -2.26
105.0699 C8H9+ 1 105.0699 0.32
106.0863 C4H12NO2+ 1 106.0863 0.42
107.0855 C8H11+ 1 107.0855 -0.53
109.1014 C8H13+ 1 109.1012 2.41
117.0704 C9H9+ 1 117.0699 4.13
121.0648 C8H9O+ 1 121.0648 0.24
124.1122 C8H14N+ 1 124.1121 1.32
133.0646 C9H9O+ 1 133.0648 -1.36
135.0805 C9H11O+ 1 135.0804 0.36
141.0702 C11H9+ 1 141.0699 2.08
143.0859 C11H11+ 1 143.0855 2.33
147.0805 C10H11O+ 1 147.0804 0.26
150.0912 C9H12NO+ 1 150.0913 -0.87
158.0724 C11H10O+ 1 158.0726 -1.18
159.0805 C11H11O+ 1 159.0804 0.24
173.0962 C12H13O+ 1 173.0961 0.8
183.1169 C14H15+ 1 183.1168 0.62
215.1429 C15H19O+ 1 215.143 -0.89
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.0543 1173.8 37
57.0699 7917.7 255
60.0444 5283.6 170
60.0808 14566.6 470
61.0395 1581.9 51
67.0541 3431.9 110
69.0697 1255.1 40
70.0651 10664.9 344
71.0856 1502.4 48
72.0444 887.1 28
79.0542 4580.2 148
81.0699 6770.8 218
88.0757 10457.6 337
91.0543 4121.4 133
93.0699 1452.9 46
95.0855 3326.3 107
102.0911 1638.6 52
105.0699 3755.3 121
106.0863 3690.6 119
107.0855 5643.7 182
109.1014 1181.6 38
117.0704 1531.6 49
121.0648 30908.7 999
124.1122 11688.4 377
133.0646 2074.8 67
135.0805 3749.6 121
141.0702 865.6 27
143.0859 1006.3 32
147.0805 12928.2 417
150.0912 3685.5 119
158.0724 1030.6 33
159.0805 6198.6 200
173.0962 8027.1 259
183.1169 3520.1 113
215.1429 7220.3 233
//
