ACCESSION: MSBNK-Eawag_Additional_Specs-ET181103
RECORD_TITLE: SPI_256.2273_14.6; LC-ESI-QFT; MS2; CE: 45; 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 1811

CH$NAME: SPI_256.2273_14.6
CH$NAME: N-depropylspiroxamine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₅H₂₉NO₂
CH$EXACT_MASS: 255.2198
CH$SMILES: CCNCC1COC2(CCC(CC2)C(C)(C)C)O1
CH$IUPAC: InChI=1S/C15H29NO2/c1-5-16-10-13-11-17-15(18-13)8-6-12(7-9-15)14(2,3)4/h12-13,16H,5-11H2,1-4H3
CH$LINK: INCHIKEY AUYSPPNVFQBFHX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00891576
CH$LINK: PUBCHEM CID:102298117

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 14.4 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 256.2271
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$SPLASH: splash10-0udi-2900000000-9247b06429ec84ffa9e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.97
  56.0495 C3H6N+ 1 56.0495 0.79
  57.0698 C4H9+ 1 57.0699 -1.17
  58.0651 C3H8N+ 1 58.0651 0.25
  74.0965 C4H12N+ 1 74.0964 1.68
  83.0855 C6H11+ 1 83.0855 -0.68
  84.0807 C5H10N+ 1 84.0808 -0.54
  89.0597 C4H9O2+ 1 89.0597 -0.07
  91.0543 C7H7+ 1 91.0542 0.48
  102.0914 C5H12NO+ 1 102.0913 0.19
  118.0862 C5H12NO2+ 1 118.0863 -0.64
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0543 784 3
  56.0495 1557.9 6
  57.0698 1311.4 5
  58.0651 45475.6 194
  74.0965 7747 33
  83.0855 1022.8 4
  84.0807 12274.3 52
  89.0597 6752 28
  91.0543 1081.4 4
  102.0914 233750.4 999
  118.0862 3675.4 15
//