ACCESSION: MSBNK-Eawag_Additional_Specs-ET180003
RECORD_TITLE: SPI_298.2741_15.1; LC-ESI-QFT; MS2; CE: 15-90; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1800
CH$NAME: SPI_298.2741_15.1
CH$NAME: Spiroxamine
CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C18H35NO2
CH$EXACT_MASS: 297.2668
CH$SMILES: CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
CH$LINK: CAS
118134-30-8
CH$LINK: CHEBI
9242
CH$LINK: KEGG
C11124
CH$LINK: PUBCHEM
CID:86160
CH$LINK: INCHIKEY
PUYXTUJWRLOUCW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77719
CH$LINK: COMPTOX
DTXSID1034212
AC$INSTRUMENT: Q Exactive 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 15, 30, 45, 60, 70 or 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$CHROMATOGRAPHY: RETENTION_TIME 15.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2744
MS$FOCUSED_ION: PRECURSOR_M/Z 298.2741
MS$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: splash10-0udi-3900000000-785e8654aca8e61efcd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0701 C5H9+ 1 69.0699 3.81
70.0652 C4H8N+ 1 70.0651 1.63
72.081 C4H10N+ 1 72.0808 3.39
74.0603 C3H8NO+ 1 74.06 3.37
81.0698 C6H9+ 1 81.0699 -0.45
83.0858 C6H11+ 1 83.0855 3.17
84.081 C5H10N+ 1 84.0808 2.07
86.0965 C5H12N+ 1 86.0964 1.09
98.0968 C6H12N+ 1 98.0964 3.71
100.1122 C6H14N+ 1 100.1121 1.54
102.0914 C5H12NO+ 1 102.0913 0.68
116.1071 C6H14NO+ 1 116.107 0.68
126.1278 C8H16N+ 1 126.1277 0.83
144.1385 C8H18NO+ 1 144.1383 1.52
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
58.0656 8539124 152
69.0701 63200.1 1
70.0652 190421.4 3
72.081 17500868 311
74.0603 129210.2 2
81.0698 191213.8 3
83.0858 162446.7 2
84.081 1686176.6 30
86.0965 636336.5 11
98.0968 242255.4 4
100.1122 56103484 999
102.0914 2191839.8 39
116.1071 171980.2 3
126.1278 750512.6 13
144.1385 14335409 255
//
