MassBank Record: UF401903



 Spiroxamine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF401903
RECORD_TITLE: Spiroxamine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4019

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$EXACT_MASS: 297.2668 CH$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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.891 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2736 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0z30000000-eafd2fb8ccfc4adf367c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0807 C4H10N+ 1 72.0808 -1.33 100.112 C6H14N+ 1 100.1121 -0.53 102.0913 C5H12NO+ 1 102.0913 -0.13 126.1277 C8H16N+ 1 126.1277 -0.1 144.1382 C8H18NO+ 1 144.1383 -0.76 160.112 C11H14N+ 1 160.1121 -0.39 160.1332 C8H18NO2+ 1 160.1332 0.02 174.1281 C12H16N+ 1 174.1277 2.13 175.1354 C12H17N+ 1 175.1356 -0.96 176.1436 C12H18N+ 1 176.1434 1.27 202.1226 C13H16NO+ 1 202.1226 -0.24 234.1492 C14H20NO2+ 1 234.1489 1.5 240.2324 C15H30NO+ 1 240.2322 1.04 254.2476 C16H32NO+ 1 254.2478 -0.85 298.2741 C18H36NO2+ 1 298.2741 0.31 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 72.0807 14318.7 1 100.112 1093768.8 101 102.0913 23042.2 2 126.1277 64249.6 5 144.1382 10776234 999 160.112 82838.6 7 160.1332 101079 9 174.1281 16172.5 1 175.1354 44912.5 4 176.1436 73840.9 6 202.1226 203573.3 18 234.1492 26187.8 2 240.2324 77643.9 7 254.2476 60037.3 5 298.2741 746579.2 69 //