ACCESSION: MSBNK-Eawag_Additional_Specs-ET181006
RECORD_TITLE: SPI_270.2429_14.9; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-00di-9200000000-a4ee089a8588ef6e6f39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.33
  56.0495 C3H6N+ 1 56.0495 0.44
  58.0651 C3H8N+ 1 58.0651 0.25
  67.0541 C5H7+ 1 67.0542 -1.59
  70.065 C4H8N+ 1 70.0651 -2.22
  72.0808 C4H10N+ 1 72.0808 -0.22
  74.0601 C3H8NO+ 1 74.06 0.81
  79.0541 C6H7+ 1 79.0542 -1.98
  91.0543 C7H7+ 1 91.0542 1.35
  98.0964 C6H12N+ 1 98.0964 -0.36
  116.1069 C6H14NO+ 1 116.107 -0.52
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0543 791.6 11
  56.0495 19298.5 269
  58.0651 4624 64
  67.0541 1058.6 14
  70.065 8056.8 112
  72.0808 71585.9 999
  74.0601 4816.9 67
  79.0541 1376.5 19
  91.0543 773.3 10
  98.0964 5570.8 77
  116.1069 29938.7 417
//