ACCESSION: EA278912
RECORD_TITLE: Spiroxamine; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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: C18H35N1O2
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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 0.61
  57.0699 1 C4H9+ 57.0699 0.93
  58.0651 1 C3H8N+ 58.0651 -0.44
  72.0808 1 C4H10N+ 72.0808 0.75
  84.0809 1 C5H10N+ 84.0808 1
  86.0965 1 C5H12N+ 86.0964 0.63
  98.0965 1 C6H12N+ 98.0964 0.96
  100.1122 1 C6H14N+ 100.1121 0.84
  102.0914 1 C5H12NO+ 102.0913 0.19
  116.1071 1 C6H14NO+ 116.107 1.2
  126.1278 1 C8H16N+ 126.1277 0.35
  144.1384 1 C8H18NO+ 144.1383 0.9
PK$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
