ACCESSION: MSBNK-Eawag_Additional_Specs-ET180205
RECORD_TITLE: SPI_314.2691_15.4; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-0gw0-9400000000-869dd370fd95652fd319
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.36
55.0543 C4H7+ 1 55.0542 0.61
56.0496 C3H6N+ 1 56.0495 1.86
57.0698 C4H9+ 1 57.0699 -1.17
58.0652 C3H8N+ 1 58.0651 0.76
60.0444 C2H6NO+ 1 60.0444 1
67.0543 C5H7+ 1 67.0542 1.09
69.0698 C5H9+ 1 69.0699 -0.53
70.0651 C4H8N+ 1 70.0651 0.06
72.0808 C4H10N+ 1 72.0808 0.2
74.06 C3H8NO+ 1 74.06 -0.54
81.0699 C6H9+ 1 81.0699 -0.33
84.0809 C5H10N+ 1 84.0808 1.83
86.0602 C4H8NO+ 1 86.06 1.97
86.0964 C5H12N+ 1 86.0964 -0.07
88.0757 C4H10NO+ 1 88.0757 0.45
95.0854 C7H11+ 1 95.0855 -1.75
100.1121 C6H14N+ 1 100.1121 0.24
102.0913 C5H12NO+ 1 102.0913 -0.3
114.0914 C6H12NO+ 1 114.0913 0.61
130.1227 C7H16NO+ 1 130.1226 0.46
142.1229 C8H16NO+ 1 142.1226 2.11
144.1386 C8H18NO+ 1 144.1383 2.01
160.1334 C8H18NO2+ 1 160.1332 1.09
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0022 2006.3 9
55.0543 1321.8 6
56.0496 1803.5 8
57.0698 6214.4 28
58.0652 46625 216
60.0444 112780.5 522
67.0543 4079.1 18
69.0698 1496.5 6
70.0651 48071.3 222
72.0808 59236.3 274
74.06 13093.1 60
81.0699 3256 15
84.0809 6903.9 32
86.0602 1849.2 8
86.0964 7249.4 33
88.0757 215507.2 999
95.0854 3866.2 17
100.1121 148457.3 688
102.0913 21424.3 99
114.0914 27993.5 129
130.1227 46433.7 215
142.1229 1059.7 4
144.1386 4565.9 21
160.1334 2115.7 9
//
