ACCESSION: MSBNK-Eawag-EA278913
RECORD_TITLE: Spiroxamine; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0udi-3900000000-bc583082c9fa91257d99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.53
  58.0651 C3H8N+ 1 58.0651 -0.79
  67.0543 C5H7+ 1 67.0542 0.5
  72.0808 C4H10N+ 1 72.0808 0.2
  84.0808 C5H10N+ 1 84.0808 0.05
  86.0964 C5H12N+ 1 86.0964 -0.42
  98.0964 C6H12N+ 1 98.0964 -0.77
  100.1121 C6H14N+ 1 100.1121 0.14
  102.0913 C5H12NO+ 1 102.0913 -0.2
  126.1277 C8H16N+ 1 126.1277 -0.28
  144.1383 C8H18NO+ 1 144.1383 0.07
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0494 10509.7 5
  58.0651 267022.1 142
  67.0543 4089.1 2
  72.0808 597429.9 319
  84.0808 63206.7 33
  86.0964 21786.6 11
  98.0964 11147.7 5
  100.1121 1869662.7 999
  102.0913 62792.5 33
  126.1277 22163.7 11
  144.1383 335038.3 179
//