ACCESSION: MSBNK-Eawag_Additional_Specs-ET120703
RECORD_TITLE: NVE_274.1802_16.6; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-00xr-5930000000-76dd3e4b440cb8b9c07b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.03
57.0699 C4H9+ 1 57.0699 0.23
60.0446 C2H6NO+ 1 60.0444 2.66
60.0808 C3H10N+ 1 60.0808 0.74
61.0396 CH5N2O+ 1 61.0396 -0.48
69.0699 C5H9+ 1 69.0699 -0.24
70.0651 C4H8N+ 1 70.0651 -0.79
71.0856 C5H11+ 1 71.0855 0.47
72.0444 C3H6NO+ 1 72.0444 -0.42
79.0542 C6H7+ 1 79.0542 -0.34
81.0699 C6H9+ 1 81.0699 0.04
88.0757 C4H10NO+ 1 88.0757 0
91.0545 C7H7+ 1 91.0542 2.78
95.0859 C7H11+ 1 95.0855 3.71
102.091 C5H12NO+ 1 102.0913 -2.84
106.0862 C4H12NO2+ 1 106.0863 -0.52
107.0856 C8H11+ 1 107.0855 0.68
109.1009 C8H13+ 1 109.1012 -2.63
121.0648 C8H9O+ 1 121.0648 -0.26
124.1123 C8H14N+ 1 124.1121 1.73
133.0649 C9H9O+ 1 133.0648 0.82
135.0804 C9H11O+ 1 135.0804 -0.16
147.0806 C10H11O+ 1 147.0804 0.87
150.0914 C9H12NO+ 1 150.0913 0.26
155.0855 C12H11+ 1 155.0855 -0.17
159.0805 C11H11O+ 1 159.0804 0.05
166.1227 C10H16NO+ 1 166.1226 0.42
173.0965 C12H13O+ 1 173.0961 2.19
183.1173 C14H15+ 1 183.1168 2.53
215.1431 C15H19O+ 1 215.143 0.5
232.1698 C15H22NO+ 1 232.1696 1.03
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0542 795 21
57.0699 4726.2 130
60.0446 6514.7 179
60.0808 20981 577
61.0396 3980 109
69.0699 954.7 26
70.0651 3797.6 104
71.0856 1435.1 39
72.0444 4800.1 132
79.0542 946.1 26
81.0699 3473.9 95
88.0757 9048.4 249
91.0545 1079.5 29
95.0859 1293.7 35
102.091 3223.5 88
106.0862 6862 188
107.0856 8212.1 226
109.1009 1077 29
121.0648 23665 651
124.1123 14670.5 403
133.0649 891.1 24
135.0804 1882.7 51
147.0806 10809.8 297
150.0914 6141.8 169
155.0855 961.9 26
159.0805 8351.4 229
166.1227 1204.4 33
173.0965 8498.8 233
183.1173 3453.2 95
215.1431 36283.9 999
232.1698 7386.7 203
//
