ACCESSION: MSBNK-Eawag-EQ329002
RECORD_TITLE: Meptazinol; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-001i-0090000000-a816abbf7cdc7787b726
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.19
  83.0854 C6H11+ 1 83.0855 -1.16
  84.0806 C5H10N+ 1 84.0808 -1.85
  86.0963 C5H12N+ 1 86.0964 -1.23
  95.0854 C7H11+ 1 95.0855 -1.23
  98.0963 C6H12N+ 1 98.0964 -1.08
  107.049 C7H7O+ 1 107.0491 -1.23
  109.1011 C8H13+ 1 109.1012 -0.61
  121.0647 C8H9O+ 1 121.0648 -1.17
  126.1276 C8H16N+ 1 126.1277 -1
  133.0646 C9H9O+ 1 133.0648 -1.29
  135.0803 C9H11O+ 1 135.0804 -1.42
  140.1431 C9H18N+ 1 140.1434 -1.83
  147.0803 C10H11O+ 1 147.0804 -0.89
  161.096 C11H13O+ 1 161.0961 -0.75
  203.143 C14H19O+ 1 203.143 -0.25
  234.1851 C15H24NO+ 1 234.1852 -0.69
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  67.0541 3212823.2 1
  83.0854 6799317 2
  84.0806 3686460.2 1
  86.0963 2640703.5 1
  95.0854 9676728 4
  98.0963 2369009.2 1
  107.049 116427432 50
  109.1011 12732998 5
  121.0647 24773606 10
  126.1276 17067380 7
  133.0646 19161972 8
  135.0803 12682356 5
  140.1431 3425873 1
  147.0803 21648536 9
  161.096 19477200 8
  203.143 6640258.5 2
  234.1851 2317859328 999
//