ACCESSION: MSBNK-Eawag_Additional_Specs-ET181004
RECORD_TITLE: SPI_270.2429_14.9; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 1810
CH$NAME: SPI_270.2429_14.9
CH$NAME: N-deethylspiroxamine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H31NO2
CH$EXACT_MASS: 269.2355
CH$SMILES: CCCNCC1COC2(CCC(CC2)C(C)(C)C)O1
CH$IUPAC: InChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3
CH$LINK: INCHIKEY
YYICKHZBDGQJBW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60891577
CH$LINK: PUBCHEM
CID:14990451
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 14.8 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 270.2428
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$SPLASH: splash10-01b9-7900000000-6250676957cfc5f185e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.15
56.0495 C3H6N+ 1 56.0495 0.44
57.0699 C4H9+ 1 57.0699 -0.29
58.0651 C3H8N+ 1 58.0651 -0.44
60.081 C3H10N+ 1 60.0808 2.9
67.0541 C5H7+ 1 67.0542 -2.04
70.0651 C4H8N+ 1 70.0651 -0.51
72.0808 C4H10N+ 1 72.0808 0.06
74.06 C3H8NO+ 1 74.06 -0.68
81.07 C6H9+ 1 81.0699 1.27
98.0964 C6H12N+ 1 98.0964 -0.06
116.107 C6H14NO+ 1 116.107 0.08
132.1013 C6H14NO2+ 1 132.1019 -4.43
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
55.0543 1682 8
56.0495 14654.5 77
57.0699 1977.5 10
58.0651 4763.4 25
60.081 2658.5 13
67.0541 1582.7 8
70.0651 12215.8 64
72.0808 100711.7 530
74.06 6091.3 32
81.07 1033.4 5
98.0964 12749.9 67
116.107 189826.5 999
132.1013 797.8 4
//
