ACCESSION: MSBNK-Eawag-EA278906
RECORD_TITLE: Spiroxamine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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$SPLASH: splash10-0udl-1900000000-41fbd402d68f70d86c34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.1
  67.0545 C5H7+ 1 67.0542 4.23
  72.0808 C4H10N+ 1 72.0808 0.89
  84.0809 C5H10N+ 1 84.0808 1
  86.0966 C5H12N+ 1 86.0964 1.67
  100.1122 C6H14N+ 1 100.1121 1.24
  102.0915 C5H12NO+ 1 102.0913 1.27
  116.1069 C6H14NO+ 1 116.107 -0.69
  126.1279 C8H16N+ 1 126.1277 1.62
  144.1384 C8H18NO+ 1 144.1383 0.76
  298.2752 C18H36NO2+ 1 298.2741 3.8
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0651 209840.1 66
  67.0545 8180.5 2
  72.0808 669204.4 211
  84.0809 83396.5 26
  86.0966 39029.5 12
  100.1122 3165485.6 999
  102.0915 131050.5 41
  116.1069 13801.9 4
  126.1279 66556.8 21
  144.1384 1692039.7 533
  298.2752 10284.4 3
//