MassBank Record: MSBNK-Eawag-EA278912
ACCESSION: MSBNK-Eawag-EA278912
RECORD_TITLE: Spiroxamine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0udl-1900000000-5d4c2e282aa2511fab89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.61
57.0699 C4H9+ 1 57.0699 0.93
58.0651 C3H8N+ 1 58.0651 -0.44
72.0808 C4H10N+ 1 72.0808 0.75
84.0809 C5H10N+ 1 84.0808 1
86.0965 C5H12N+ 1 86.0964 0.63
98.0965 C6H12N+ 1 98.0964 0.96
100.1122 C6H14N+ 1 100.1121 0.84
102.0914 C5H12NO+ 1 102.0913 0.19
116.1071 C6H14NO+ 1 116.107 1.2
126.1278 C8H16N+ 1 126.1277 0.35
144.1384 C8H18NO+ 1 144.1383 0.9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
56.0495 5922.8 2
57.0699 4762.2 2
58.0651 157700 66
72.0808 508633.6 215
84.0809 62176.2 26
86.0965 17194.8 7
98.0965 7775.8 3
100.1122 2353243.5 999
102.0914 108662.2 46
116.1071 5544 2
126.1278 58153.7 24
144.1384 1306712.7 554
//