ACCESSION: MSBNK-Eawag-EQ329001
RECORD_TITLE: Meptazinol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3290

CH$NAME: Meptazinol
CH$NAME: 3-(3-ethyl-1-methylazepan-3-yl)phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO
CH$EXACT_MASS: 233.17796
CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O
CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3
CH$LINK: CAS 54340-58-8
CH$LINK: KEGG D08182
CH$LINK: PUBCHEM CID:41049
CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37469
CH$LINK: COMPTOX DTXSID6048543

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 234.1853
MS$FOCUSED_ION: PRECURSOR_M/Z 234.1852
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-001i-0090000000-e2ccc6bbd7aaeb81bea9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0488 C7H7O+ 1 107.0491 -2.91
  121.0645 C8H9O+ 1 121.0648 -2.41
  126.1274 C8H16N+ 1 126.1277 -2.19
  133.0647 C9H9O+ 1 133.0648 -0.84
  147.0803 C10H11O+ 1 147.0804 -0.96
  161.0958 C11H13O+ 1 161.0961 -1.62
  234.1851 C15H24NO+ 1 234.1852 -0.47
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  107.0488 24558302 10
  121.0645 4983720 2
  126.1274 3948698.8 1
  133.0647 4258999.5 1
  147.0803 3103583.2 1
  161.0958 4305240 1
  234.1851 2302747904 999
//