ACCESSION: MSBNK-Eawag_Additional_Specs-ET180605
RECORD_TITLE: SPI_328.2485_15.0; LC-ESI-QFT; MS2; CE: 75; 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 1806
CH$NAME: SPI_328.2485_15.0
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 14.7 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$SPLASH: splash10-0019-9700000000-73caf0be20b7f1fa8705
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.52
55.0542 C4H7+ 1 55.0542 0.06
56.0495 C3H6N+ 1 56.0495 0.26
57.0699 C4H9+ 1 57.0699 -0.29
58.0651 C3H8N+ 1 58.0651 0.25
70.0649 C4H8N+ 1 70.0651 -2.79
72.0809 C4H10N+ 1 72.0808 1.31
73.0284 C3H5O2+ 1 73.0284 0.33
81.0699 C6H9+ 1 81.0699 0.78
84.0444 C4H6NO+ 1 84.0444 0.47
84.0808 C5H10N+ 1 84.0808 -0.07
86.06 C4H8NO+ 1 86.06 -1.05
86.0964 C5H12N+ 1 86.0964 -0.07
88.0757 C4H10NO+ 1 88.0757 0
100.1119 C6H14N+ 1 100.1121 -1.36
102.0912 C5H12NO+ 1 102.0913 -1.08
114.0913 C6H12NO+ 1 114.0913 -0.35
130.0863 C6H12NO2+ 1 130.0863 0.04
156.102 C8H14NO2+ 1 156.1019 0.67
174.1125 C8H16NO3+ 1 174.1125 0.06
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0179 1605.7 4
55.0542 1518.2 4
56.0495 5466.6 16
57.0699 1721.8 5
58.0651 76976.5 237
70.0649 908.2 2
72.0809 12807.4 39
73.0284 28250.4 87
81.0699 1227 3
84.0444 6303.6 19
84.0808 12229.8 37
86.06 11781.5 36
86.0964 2291.4 7
88.0757 324173.5 999
100.1119 4403.9 13
102.0912 1726.1 5
114.0913 24657 75
130.0863 293899.4 905
156.102 1111.3 3
174.1125 69036.6 212
//
