ACCESSION: MSBNK-Athens_Univ-AU257106
RECORD_TITLE: Spiroxamine; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.3 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2571

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$EXACT_MASS: 297.2667794
CH$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$LINK: CHEMSPIDER 77719
CH$LINK: COMPTOX DTXSID1034212

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.5-32.3 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.980 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 404.124
MS$FOCUSED_ION: PRECURSOR_M/Z 298.2741
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0930000000-f2a3981d6895785b4158
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0646 C3H8N+ 1 58.0651 -8.97
  72.0804 C4H10N+ 1 72.0808 -5.64
  84.08 C5H10N+ 1 84.0808 -9.12
  100.1131 C6H14N+ 1 100.1121 9.78
  101.1157 C5[13]CH14N+ 1 101.116 -2.97
  126.1269 C8H16N+ 1 126.1277 -6.76
  144.1374 C8H18NO+ 1 144.1383 -6
  145.141 C7[13]CH18NO+ 1 145.1422 -8.56
  298.2742 C18H36NO2+ 1 298.2741 0.51
  299.2773 C17[13]CH36NO2+ 1 299.278 -2.19
  300.2795 C16[13]C2H36NO2+ 1 300.2813 -6.07
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0646 6472 18
  72.0804 8972 25
  84.08 1852 5
  100.1131 45008 129
  101.1157 3484 10
  126.1269 2836 8
  144.1374 347400 999
  145.141 44916 129
  298.2742 124524 358
  299.2773 24332 69
  300.2795 2492 7
//