MassBank Record: MSBNK-Eawag-EA278914
ACCESSION: MSBNK-Eawag-EA278914
RECORD_TITLE: Spiroxamine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2789
CH$NAME: Spiroxamine
CH$NAME: (8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-ethyl-propyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H35NO2
CH$EXACT_MASS: 297.2668
CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
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$LINK: KEGG
C11124
CH$LINK: PUBCHEM
CID:86160
CH$LINK: INCHIKEY
PUYXTUJWRLOUCW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77719
CH$LINK: COMPTOX
DTXSID1034212
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2748
MS$FOCUSED_ION: PRECURSOR_M/Z 298.2741
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0006-0900000000-fca36ccdc22507e911ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0808 C4H10N+ 1 72.0808 0.06
100.1121 C6H14N+ 1 100.1121 0.14
102.0913 C5H12NO+ 1 102.0913 -0.69
126.1277 C8H16N+ 1 126.1277 -0.05
144.1384 C8H18NO+ 1 144.1383 0.48
160.1331 C8H18NO2+ 1 160.1332 -0.41
240.2321 C15H30NO+ 1 240.2322 -0.5
254.2476 C16H32NO+ 1 254.2478 -1.03
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
72.0808 8550.3 1
100.1121 540999.3 91
102.0913 6908.9 1
126.1277 34449.4 5
144.1384 5922723.6 999
160.1331 47300.7 7
240.2321 49037.6 8
254.2476 35013.7 5
//