ACCESSION: MSBNK-Eawag_Additional_Specs-ET120705
RECORD_TITLE: NVE_274.1802_16.6; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-9800000000-48a29b752811df4f82ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.63
55.0541 C4H7+ 1 55.0542 -1.57
56.0495 C3H6N+ 1 56.0495 0.79
57.0698 C4H9+ 1 57.0699 -1.69
60.0443 C2H6NO+ 1 60.0444 -1.17
60.0808 C3H10N+ 1 60.0808 0.07
61.0396 CH5N2O+ 1 61.0396 -0.48
67.0542 C5H7+ 1 67.0542 -0.1
69.07 C5H9+ 1 69.0699 1.5
70.065 C4H8N+ 1 70.0651 -1.37
71.0857 C5H11+ 1 71.0855 2.16
79.0541 C6H7+ 1 79.0542 -1.1
81.0698 C6H9+ 1 81.0699 -0.7
88.0756 C4H10NO+ 1 88.0757 -1.37
91.0544 C7H7+ 1 91.0542 1.9
93.0698 C7H9+ 1 93.0699 -0.61
95.0493 C6H7O+ 1 95.0491 1.78
95.0853 C7H11+ 1 95.0855 -2.28
105.0448 C6H5N2+ 1 105.0447 0.81
105.0697 C8H9+ 1 105.0699 -1.21
107.0858 C8H11+ 1 107.0855 2.46
109.0645 C7H9O+ 1 109.0648 -2.58
115.0547 C9H7+ 1 115.0542 4.2
117.0697 C9H9+ 1 117.0699 -1.17
118.0651 C8H8N+ 1 118.0651 -0.05
121.0648 C8H9O+ 1 121.0648 0.07
124.112 C8H14N+ 1 124.1121 -0.37
129.0698 C10H9+ 1 129.0699 -0.59
133.065 C9H9O+ 1 133.0648 1.19
135.0801 C9H11O+ 1 135.0804 -2.68
143.0853 C11H11+ 1 143.0855 -1.65
144.0574 C10H8O+ 1 144.057 2.8
147.0802 C10H11O+ 1 147.0804 -1.44
150.0921 C9H12NO+ 1 150.0913 4.73
155.0851 C12H11+ 1 155.0855 -2.69
158.0727 C11H10O+ 1 158.0726 0.59
159.0805 C11H11O+ 1 159.0804 0.31
173.0966 C12H13O+ 1 173.0961 2.71
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
53.0386 813 30
55.0541 1656.4 61
56.0495 1370 50
57.0698 4053.2 150
60.0443 3786.3 140
60.0808 14461.6 537
61.0396 1891 70
67.0542 3418.4 127
69.07 2893.3 107
70.065 5647.1 210
71.0857 936.7 34
79.0541 7485.8 278
81.0698 6942.6 258
88.0756 2071.7 77
91.0544 12416.7 461
93.0698 2021.2 75
95.0493 1377.3 51
95.0853 1417.2 52
105.0448 1033.9 38
105.0697 4671 173
107.0858 1441.2 53
109.0645 957.1 35
115.0547 1425.4 53
117.0697 1294.2 48
118.0651 1297.5 48
121.0648 26858.4 999
124.112 6262.2 232
129.0698 1285.1 47
133.065 3407.8 126
135.0801 1440 53
143.0853 1447 53
144.0574 1030.2 38
147.0802 5748.4 213
150.0921 1349.2 50
155.0851 888 33
158.0727 3624.4 134
159.0805 3365 125
173.0966 1848.1 68
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