ACCESSION: MSBNK-Eawag_Additional_Specs-ET180104
RECORD_TITLE: SPI_328.2483_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 1801
CH$NAME: SPI_328.2483_12.0
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C18H33NO4
CH$EXACT_MASS: 327.2410
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 328.2482
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$SPLASH: splash10-0udl-1900000000-330d185126cc5b8a1a13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
57.0699 C4H9+ 1 57.0699 -0.47
58.0651 C3H8N+ 1 58.0651 0.07
59.0491 C3H7O+ 1 59.0491 0.15
67.0542 C5H7+ 1 67.0542 -1.14
70.0651 C4H8N+ 1 70.0651 -0.79
72.0807 C4H10N+ 1 72.0808 -0.36
74.06 C3H8NO+ 1 74.06 -0.81
81.0698 C6H9+ 1 81.0699 -0.7
84.0808 C5H10N+ 1 84.0808 -0.07
86.0964 C5H12N+ 1 86.0964 -0.07
91.0542 C7H7+ 1 91.0542 -0.29
98.0965 C6H12N+ 1 98.0964 0.86
100.112 C6H14N+ 1 100.1121 -0.86
102.0912 C5H12NO+ 1 102.0913 -0.98
114.1276 C7H16N+ 1 114.1277 -1.28
116.107 C6H14NO+ 1 116.107 0.34
123.1168 C9H15+ 1 123.1168 0.03
126.1277 C8H16N+ 1 126.1277 -0.6
144.1382 C8H18NO+ 1 144.1383 -0.42
160.1332 C8H18NO2+ 1 160.1332 -0.22
167.0728 C12H9N+ 1 167.073 -0.66
169.084 C7H11N3O2+ 1 169.0846 -3.18
196.1119 C14H14N+ 1 196.1121 -0.79
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
56.0495 178035.1 5
57.0699 40145.2 1
58.0651 3013305 95
59.0491 70533.3 2
67.0542 103168.1 3
70.0651 40832.8 1
72.0807 6190288.5 195
74.06 35963.2 1
81.0698 292948.8 9
84.0808 824330.8 26
86.0964 339946 10
91.0542 43318.1 1
98.0965 139873.1 4
100.112 31600346 999
102.0912 1306069.6 41
114.1276 32008.6 1
116.107 141526.4 4
123.1168 259021.5 8
126.1277 648666.8 20
144.1382 21987550 695
160.1332 75908.6 2
167.0728 83010.6 2
169.084 242032 7
196.1119 531020.7 16
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