ACCESSION: MSBNK-CASMI_2016-SM840301
RECORD_TITLE: Spiroxamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8403

CH$NAME: Spiroxamine
CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₅NO₂
CH$EXACT_MASS: 297.26678
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.577 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 298.2737
MS$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 2.3.1

PK$SPLASH: splash10-0007-0940000000-f5544c78fc918248a731
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 3.61
  58.0653 C3H8N+ 1 58.0651 3.02
  72.0808 C4H10N+ 1 72.0808 0.87
  83.0855 C6H11+ 1 83.0855 0.24
  84.0808 C5H10N+ 1 84.0808 -0.06
  86.0965 C5H12N+ 1 86.0964 0.83
  100.1121 C6H14N+ 1 100.1121 0.12
  102.0913 C5H12NO+ 1 102.0913 -0.33
  116.1071 C6H14NO+ 1 116.107 0.66
  126.1278 C8H16N+ 1 126.1277 0.7
  144.1383 C8H18NO+ 1 144.1383 0.1
  160.1334 C8H18NO2+ 1 160.1332 1.28
  298.2742 C18H36NO2+ 1 298.2741 0.49
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0701 401360.9 1
  58.0653 6972283.5 19
  72.0808 17250082 47
  83.0855 1027306.1 2
  84.0808 1981905.6 5
  86.0965 1294389.6 3
  100.1121 140005584 386
  102.0913 4524644 12
  116.1071 386232.2 1
  126.1278 2388138.5 6
  144.1383 361440768 999
  160.1334 1452204.8 4
  298.2742 254401168 703
//