ACCESSION: MSBNK-Eawag_Additional_Specs-ET180203
RECORD_TITLE: SPI_314.2691_15.4; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-001r-3900000000-b2f3532430737d01dae7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -2.06
57.0699 C4H9+ 1 57.0699 -0.12
58.0651 C3H8N+ 1 58.0651 -0.44
60.0444 C2H6NO+ 1 60.0444 0.66
60.0808 C3H10N+ 1 60.0808 -0.1
69.0698 C5H9+ 1 69.0699 -1.26
70.0651 C4H8N+ 1 70.0651 0.06
72.0808 C4H10N+ 1 72.0808 -0.22
74.0599 C3H8NO+ 1 74.06 -1.76
81.0699 C6H9+ 1 81.0699 0.41
84.0807 C5H10N+ 1 84.0808 -1.26
86.0601 C4H8NO+ 1 86.06 0.69
86.0966 C5H12N+ 1 86.0964 2.14
88.0757 C4H10NO+ 1 88.0757 0.34
95.0854 C7H11+ 1 95.0855 -1.12
98.0963 C6H12N+ 1 98.0964 -1.08
100.1121 C6H14N+ 1 100.1121 0.04
102.0914 C5H12NO+ 1 102.0913 0.29
114.0913 C6H12NO+ 1 114.0913 -0.79
118.086 C5H12NO2+ 1 118.0863 -1.91
126.1279 C8H16N+ 1 126.1277 1.22
130.1227 C7H16NO+ 1 130.1226 0.46
142.1227 C8H16NO+ 1 142.1226 0.77
144.1384 C8H18NO+ 1 144.1383 0.41
160.1333 C8H18NO2+ 1 160.1332 0.34
162.1494 C8H20NO2+ 1 162.1489 3.54
229.18 C13H25O3+ 1 229.1798 0.65
314.268 C18H36NO3+ 1 314.269 -3.15
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0494 1403.8 2
57.0699 4524.7 6
58.0651 12285.2 18
60.0444 34232.1 51
60.0808 1823.5 2
69.0698 1301.9 1
70.0651 25865.4 39
72.0808 26178.4 39
74.0599 4840.7 7
81.0699 2075.4 3
84.0807 6513.2 9
86.0601 1091.7 1
86.0966 8390.2 12
88.0757 349664.2 531
95.0854 2325.9 3
98.0963 3945.8 5
100.1121 233193.8 354
102.0914 42677.6 64
114.0913 7398.9 11
118.086 3750.3 5
126.1279 7970.9 12
130.1227 657708.2 999
142.1227 12462.3 18
144.1384 36947.7 56
160.1333 269140.6 408
162.1494 1621.6 2
229.18 1207.6 1
314.268 10494.6 15
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