ACCESSION: MSBNK-Eawag_Additional_Specs-ET120602
RECORD_TITLE: NVE_247.1330_17.3; 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 1206
CH$NAME: NVE_247.1330_17.3
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H18O3
CH$EXACT_MASS: 246.1256
CH$SMILES: COC1=CC=C(C=C1)C(C(O)=O)C1=CCCCC1
CH$IUPAC: InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17)
CH$LINK: INCHIKEY
QSIOKMFRNDBUFC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30891600
CH$LINK: PUBCHEM
CID:14227015
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.9 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 247.1329
MS$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: splash10-0gi9-2940000000-62f794eba08b5009e245
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0697 C4H9+ 1 57.0699 -2.22
59.049 C3H7O+ 1 59.0491 -1.71
69.0697 C5H9+ 1 69.0699 -2.85
71.0489 C4H7O+ 1 71.0491 -3.68
71.0854 C5H11+ 1 71.0855 -1.36
81.0699 C6H9+ 1 81.0699 -0.33
83.0854 C6H11+ 1 83.0855 -2.01
85.1011 C6H13+ 1 85.1012 -1.14
89.0599 C4H9O2+ 1 89.0597 1.73
93.07 C7H9+ 1 93.0699 1.22
95.0854 C7H11+ 1 95.0855 -1.23
98.0961 C6H12N+ 1 98.0964 -2.91
99.0803 C6H11O+ 1 99.0804 -0.92
101.0598 C5H9O2+ 1 101.0597 1.43
107.0854 C8H11+ 1 107.0855 -1.46
109.065 C7H9O+ 1 109.0648 2
115.0751 C6H11O2+ 1 115.0754 -1.88
121.0649 C8H9O+ 1 121.0648 0.9
133.1013 C10H13+ 1 133.1012 1.08
135.0805 C9H11O+ 1 135.0804 0.73
135.1167 C10H15+ 1 135.1168 -0.72
137.0595 C8H9O2+ 1 137.0597 -1.28
139.0754 C8H11O2+ 1 139.0754 0.1
147.1173 C11H15+ 1 147.1168 3.42
159.1174 C12H15+ 1 159.1168 3.54
165.0547 C9H9O3+ 1 165.0546 0.54
173.0962 C12H13O+ 1 173.0961 0.51
173.1325 C13H17+ 1 173.1325 -0.04
187.1482 C14H19+ 1 187.1481 0.23
201.1274 C14H17O+ 1 201.1274 -0.11
219.1383 C14H19O2+ 1 219.138 1.52
229.123 C15H17O2+ 1 229.1223 2.94
247.1336 C15H19O3+ 1 247.1329 2.83
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
57.0697 4034 93
59.049 4302.6 100
69.0697 1312 30
71.0489 872.3 20
71.0854 1849.6 43
81.0699 1300.8 30
83.0854 1808.7 42
85.1011 1558.9 36
89.0599 1575.6 36
93.07 3791.8 88
95.0854 1971.4 45
98.0961 1194.4 27
99.0803 1657 38
101.0598 1911.3 44
107.0854 1049.1 24
109.065 1794.3 41
115.0751 1796 41
121.0649 22903.5 532
133.1013 1622.8 37
135.0805 1786.2 41
135.1167 1504.2 34
137.0595 4209.9 97
139.0754 20690.1 481
147.1173 992.1 23
159.1174 1391.9 32
165.0547 42953.3 999
173.0962 4826.2 112
173.1325 1301.2 30
187.1482 4563.1 106
201.1274 38612.1 898
219.1383 4895.2 113
229.123 5041.1 117
247.1336 11234 261
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