ACCESSION: MSBNK-Eawag_Additional_Specs-ET180804
RECORD_TITLE: SPI_314.2691_12.0; LC-ESI-QFT; MS2; CE: 60; 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 1808
CH$NAME: SPI_314.2691_12.0
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C18H35NO3
CH$EXACT_MASS: 313.2617
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 11.9 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 314.269
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$SPLASH: splash10-0udl-1900000000-8d28c02ffd37159e4efb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
57.0699 C4H9+ 1 57.0699 0.41
58.0652 C3H8N+ 1 58.0651 0.59
59.0492 C3H7O+ 1 59.0491 0.66
67.0542 C5H7+ 1 67.0542 0.35
72.0808 C4H10N+ 1 72.0808 0.48
81.07 C6H9+ 1 81.0699 1.27
84.0808 C5H10N+ 1 84.0808 0.05
86.0964 C5H12N+ 1 86.0964 -0.88
95.0851 C7H11+ 1 95.0855 -4.49
97.0647 C6H9O+ 1 97.0648 -0.63
100.1121 C6H14N+ 1 100.1121 0.54
102.0914 C5H12NO+ 1 102.0913 1.07
116.1072 C6H14NO+ 1 116.107 2.15
126.1279 C8H16N+ 1 126.1277 1.22
144.1384 C8H18NO+ 1 144.1383 0.76
162.1491 C8H20NO2+ 1 162.1489 1.26
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
56.0495 1891.7 3
57.0699 1967 3
58.0652 45307 79
59.0492 1079.5 1
67.0542 2158 3
72.0808 97584.2 171
81.07 5511.2 9
84.0808 16820.5 29
86.0964 4612.6 8
95.0851 1583.9 2
97.0647 1269.4 2
100.1121 567589.1 999
102.0914 20558.2 36
116.1072 1780.6 3
126.1279 20838.5 36
144.1384 447072.1 786
162.1491 3860.9 6
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