MassBank Record: SM840301



 Spiroxamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 77719
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //