ACCESSION: MSBNK-UFZ-UF401901
RECORD_TITLE: Spiroxamine; LC-ESI-ITFT; MS2; CE: 55; 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
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$LINK: CHEMSPIDER 77719
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-8b1b4d4e17372deea24f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0807 C4H10N+ 1 72.0808 -1.65
  84.0807 C5H10N+ 1 84.0808 -0.65
  86.0965 C5H12N+ 1 86.0964 0.29
  98.0965 C6H12N+ 1 98.0964 0.5
  100.112 C6H14N+ 1 100.1121 -1.22
  102.0912 C5H12NO+ 1 102.0913 -1.03
  116.1071 C6H14NO+ 1 116.107 0.91
  126.1276 C8H16N+ 1 126.1277 -0.95
  144.1381 C8H18NO+ 1 144.1383 -1.08
  146.0965 C10H12N+ 1 146.0964 0.47
  160.1121 C11H14N+ 1 160.1121 -0.01
  160.1331 C8H18NO2+ 1 160.1332 -0.65
  174.1277 C12H16N+ 1 174.1277 -0.41
  176.1433 C12H18N+ 1 176.1434 -0.2
  202.1227 C13H16NO+ 1 202.1226 0.06
  298.2745 C18H36NO2+ 1 298.2741 1.34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  72.0807 409397 44
  84.0807 48430.6 5
  86.0965 41673 4
  98.0965 9586.7 1
  100.112 4491158 492
  102.0912 152986.1 16
  116.1071 24347.9 2
  126.1276 107417.1 11
  144.1381 9107551 999
  146.0965 15156.8 1
  160.1121 116693.2 12
  160.1331 47294.5 5
  174.1277 50200.7 5
  176.1433 25476.4 2
  202.1227 180786 19
  298.2745 87463 9
//