ACCESSION: MSBNK-Eawag_Additional_Specs-ET180106
RECORD_TITLE: SPI_328.2483_12.0; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-0zmi-9700000000-bb544dfde25939448051
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.3
53.9975 C2NO+ 1 53.9974 0.74
55.0544 C4H7+ 1 55.0542 2.6
56.0495 C3H6N+ 1 56.0495 0.08
57.0699 C4H9+ 1 57.0699 0.23
58.0652 C3H8N+ 1 58.0651 0.42
59.0492 C3H7O+ 1 59.0491 1.5
65.0386 C5H5+ 1 65.0386 0.67
67.0542 C5H7+ 1 67.0542 -0.7
69.0697 C5H9+ 1 69.0699 -1.83
70.0651 C4H8N+ 1 70.0651 -0.94
72.0807 C4H10N+ 1 72.0808 -0.36
74.0599 C3H8NO+ 1 74.06 -1.35
79.0542 C6H7+ 1 79.0542 -0.84
81.0698 C6H9+ 1 81.0699 -0.7
82.0649 C5H8N+ 1 82.0651 -2.75
83.049 C5H7O+ 1 83.0491 -1.58
84.0808 C5H10N+ 1 84.0808 -0.19
86.0964 C5H12N+ 1 86.0964 -0.3
91.0542 C7H7+ 1 91.0542 0.26
92.0576 C2H8N2O2+ 1 92.058 -4.77
93.0698 C7H9+ 1 93.0699 -0.82
98.0964 C6H12N+ 1 98.0964 -0.26
100.112 C6H14N+ 1 100.1121 -0.56
102.0913 C5H12NO+ 1 102.0913 -0.69
105.0704 C8H9+ 1 105.0699 4.89
116.1068 C6H14NO+ 1 116.107 -1.55
117.0571 C8H7N+ 1 117.0573 -1.29
126.1275 C8H16N+ 1 126.1277 -1.39
144.1382 C8H18NO+ 1 144.1383 -0.35
167.0729 C12H9N+ 1 167.073 -0.24
169.0841 C7H11N3O2+ 1 169.0846 -2.65
181.0845 C8H11N3O2+ 1 181.0846 -0.6
196.1118 C14H14N+ 1 196.1121 -1.41
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0023 120015.3 8
53.9975 38888.8 2
55.0544 50231.7 3
56.0495 521157.1 36
57.0699 83663.1 5
58.0652 7568265.5 535
59.0492 78808.5 5
65.0386 37136.7 2
67.0542 176208.7 12
69.0697 31803.3 2
70.0651 95458.8 6
72.0807 9432962 667
74.0599 37594.9 2
79.0542 117283.3 8
81.0698 329115.6 23
82.0649 32578.2 2
83.049 15165.3 1
84.0808 684491.2 48
86.0964 278797 19
91.0542 161847.6 11
92.0576 76582.9 5
93.0698 28050.7 1
98.0964 130835.7 9
100.112 14120953 999
102.0913 534182.9 37
105.0704 21935.1 1
116.1068 38060.3 2
117.0571 43012.4 3
126.1275 122000.3 8
144.1382 1153482.8 81
167.0729 352757.5 24
168.0768 613787.8125 43
169.0841 424446.8 30
181.0845 15479 1
196.1118 56454.4 3
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