ACCESSION: MSBNK-Eawag_Additional_Specs-ET180206
RECORD_TITLE: SPI_314.2691_15.4; LC-ESI-QFT; MS2; CE: 90; 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 1802
CH$NAME: SPI_314.2691_15.4
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 15.2 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 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$SPLASH: splash10-0nti-9200000000-396615f49c24bc0d0695
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.91
55.0543 C4H7+ 1 55.0542 0.79
56.0494 C3H6N+ 1 56.0495 -0.81
57.0699 C4H9+ 1 57.0699 0.23
58.0652 C3H8N+ 1 58.0651 0.59
60.0444 C2H6NO+ 1 60.0444 0.83
67.054 C5H7+ 1 67.0542 -2.93
70.0652 C4H8N+ 1 70.0651 0.63
72.0808 C4H10N+ 1 72.0808 -0.08
74.0601 C3H8NO+ 1 74.06 0.81
81.0699 C6H9+ 1 81.0699 0.29
84.0809 C5H10N+ 1 84.0808 1.48
86.0963 C5H12N+ 1 86.0964 -1.69
88.0757 C4H10NO+ 1 88.0757 0.22
95.0855 C7H11+ 1 95.0855 -0.49
98.0963 C6H12N+ 1 98.0964 -1.59
100.1121 C6H14N+ 1 100.1121 0.04
102.0914 C5H12NO+ 1 102.0913 0.88
114.0914 C6H12NO+ 1 114.0913 0.79
130.1227 C7H16NO+ 1 130.1226 0.23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0021 4348.9 48
55.0543 1924 21
56.0494 4727.3 52
57.0699 2107.9 23
58.0652 54927.1 612
60.0444 89659.2 999
67.054 1788.7 19
70.0652 33341.1 371
72.0808 54770.8 610
74.0601 11993.3 133
81.0699 2128.3 23
84.0809 9936.4 110
86.0963 4388.6 48
88.0757 86446.5 963
95.0855 1626.6 18
98.0963 1372.7 15
100.1121 74203.8 826
102.0914 7483.2 83
114.0914 15421.1 171
130.1227 6937.3 77
//
