ACCESSION: MSBNK-Eawag_Additional_Specs-ET120405
RECORD_TITLE: NVE_280.1909_11.8; 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: substance class known (Level 3)
COMMENT: INTERNAL_ID 1204
CH$NAME: NVE_280.1909_11.8
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H25NO3
CH$EXACT_MASS: 279.1834
CH$SMILES: N/A
CH$IUPAC: N/A
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 11.8 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 280.1907
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$SPLASH: splash10-00di-2900000000-733c138e045a9df2d53d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0383 C4H5+ 1 53.0386 -4.46
55.0179 C3H3O+ 1 55.0178 0.89
55.0541 C4H7+ 1 55.0542 -2.3
57.0699 C4H9+ 1 57.0699 0.58
59.0491 C3H7O+ 1 59.0491 -0.36
65.0385 C5H5+ 1 65.0386 -1.18
67.0541 C5H7+ 1 67.0542 -1.59
69.0697 C5H9+ 1 69.0699 -1.98
78.0462 C6H6+ 1 78.0464 -2.07
79.0542 C6H7+ 1 79.0542 0.04
81.0696 C6H9+ 1 81.0699 -3.29
91.0543 C7H7+ 1 91.0542 0.48
93.0334 C6H5O+ 1 93.0335 -1.09
93.07 C7H9+ 1 93.0699 1.32
95.0492 C6H7O+ 1 95.0491 0.93
95.0857 C7H11+ 1 95.0855 1.72
97.0649 C6H9O+ 1 97.0648 1.12
103.0545 C8H7+ 1 103.0542 2.85
105.0448 C6H5N2+ 1 105.0447 0.72
105.0698 C8H9+ 1 105.0699 -0.35
111.0443 C6H7O2+ 1 111.0441 1.84
115.0754 C6H11O2+ 1 115.0754 0.12
121.0287 C7H5O2+ 1 121.0284 2.1
121.0648 C8H9O+ 1 121.0648 0.15
122.0318 C2H6N2O4+ 1 122.0322 -3.02
123.0803 C8H11O+ 1 123.0804 -0.74
128.0621 C10H8+ 1 128.0621 0.22
135.044 C8H7O2+ 1 135.0441 -0.64
135.0803 C9H11O+ 1 135.0804 -1.19
144.0566 C10H8O+ 1 144.057 -2.68
145.0649 C10H9O+ 1 145.0648 0.4
147.0807 C10H11O+ 1 147.0804 1.83
148.0757 C9H10NO+ 1 148.0757 -0.21
149.0234 C8H5O3+ 1 149.0233 0.53
159.0805 C11H11O+ 1 159.0804 0.31
171.0806 C12H11O+ 1 171.0804 0.81
198.1042 C14H14O+ 1 198.1039 1.43
213.1276 C15H17O+ 1 213.1274 0.98
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
53.0383 1174.6 7
55.0179 1342.9 8
55.0541 1046.1 6
57.0699 7368.5 45
59.0491 1191.7 7
65.0385 10675.1 65
67.0541 4788.3 29
69.0697 2029.4 12
78.0462 1243.2 7
79.0542 10827.7 66
81.0696 2908.1 17
91.0543 17628.9 108
93.0334 1870.1 11
93.07 1176.4 7
95.0492 5545.6 34
95.0857 3694.7 22
97.0649 1878.8 11
103.0545 1153.3 7
105.0448 1925.8 11
105.0698 4338.9 26
111.0443 2069.4 12
115.0754 910 5
121.0287 21954.6 134
121.0648 162765.3 999
122.0318 19985.2 122
123.0803 1406.5 8
128.0621 1542.5 9
135.044 10654.1 65
135.0803 1079.4 6
144.0566 801.2 4
145.0649 4978.2 30
147.0807 5185.9 31
148.0757 3276.3 20
149.0234 45634.4 280
159.0805 4107 25
171.0806 17588.8 107
198.1042 1573.4 9
213.1276 1268.4 7
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