ACCESSION: MSBNK-Eawag_Additional_Specs-ET120403
RECORD_TITLE: NVE_280.1909_11.8; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-00dj-0910000000-953d0b5f41835f260d73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.21
57.0699 C4H9+ 1 57.0699 0.93
59.0491 C3H7O+ 1 59.0491 -0.02
60.0807 C3H10N+ 1 60.0808 -0.93
67.0543 C5H7+ 1 67.0542 1.84
73.0646 C4H9O+ 1 73.0648 -2.76
79.0541 C6H7+ 1 79.0542 -1.22
81.07 C6H9+ 1 81.0699 0.9
87.0437 C4H7O2+ 1 87.0441 -4.09
88.0756 C4H10NO+ 1 88.0757 -1.25
91.0542 C7H7+ 1 91.0542 -0.62
95.0857 C7H11+ 1 95.0855 2.03
97.0652 C6H9O+ 1 97.0648 3.7
101.0595 C5H9O2+ 1 101.0597 -1.74
105.07 C8H9+ 1 105.0699 0.89
115.0757 C6H11O2+ 1 115.0754 3.16
121.0648 C8H9O+ 1 121.0648 0.24
123.0804 C8H11O+ 1 123.0804 -0.66
135.0441 C8H7O2+ 1 135.0441 0.25
135.0803 C9H11O+ 1 135.0804 -0.75
145.0651 C10H9O+ 1 145.0648 2.2
147.0804 C10H11O+ 1 147.0804 -0.28
149.0234 C8H5O3+ 1 149.0233 0.67
159.0804 C11H11O+ 1 159.0804 -0.32
164.1074 C10H14NO+ 1 164.107 2.25
171.0804 C12H11O+ 1 171.0804 -0.36
198.1037 C14H14O+ 1 198.1039 -0.94
201.1272 C14H17O+ 1 201.1274 -0.95
205.1233 C13H17O2+ 1 205.1223 4.7
213.1275 C15H17O+ 1 213.1274 0.7
231.1383 C15H19O2+ 1 231.138 1.66
244.17 C16H22NO+ 1 244.1696 1.59
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
55.0542 907.9 5
57.0699 11175.8 66
59.0491 1135.9 6
60.0807 1297 7
67.0543 805 4
73.0646 1045.9 6
79.0541 3485.6 20
81.07 1706.5 10
87.0437 1187.2 7
88.0756 3481.8 20
91.0542 913.7 5
95.0857 1741.2 10
97.0652 958.3 5
101.0595 4322.3 25
105.07 1406.2 8
115.0757 1596.5 9
121.0648 168744.7 999
123.0804 7346.3 43
135.0441 18057.7 106
135.0803 1078.4 6
145.0651 2158.1 12
147.0804 4948.8 29
149.0234 103763.4 614
159.0804 6368.3 37
164.1074 8866 52
171.0804 20687.4 122
198.1037 6748.9 39
201.1272 16185.4 95
205.1233 1380.7 8
213.1275 39318.8 232
231.1383 9907 58
244.17 11789.4 69
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