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MassBank Record: MSBNK-Eawag-EA282406

Dextromethorphan; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA282406
RECORD_TITLE: Dextromethorphan; 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 2824

CH$NAME: Dextromethorphan
CH$NAME: DXM
CH$NAME: (14alpha)-3-Methoxy-17-methylmorphinan
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO
CH$EXACT_MASS: 271.1936
CH$SMILES: O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
CH$IUPAC: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
CH$LINK: CAS 125-71-3
CH$LINK: KEGG D03742
CH$LINK: PUBCHEM CID:6916184
CH$LINK: INCHIKEY MKXZASYAUGDDCJ-NJAFHUGGSA-N
CH$LINK: CHEMSPIDER 13109865
CH$LINK: COMPTOX DTXSID3022908

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 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 272.2015
MS$FOCUSED_ION: PRECURSOR_M/Z 272.2009
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$SPLASH: splash10-022a-0930000000-943342d8d5a3ae45227f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.7
  69.0698 C5H9+ 1 69.0699 -1.26
  81.0699 C6H9+ 1 81.0699 -0.33
  91.0541 C7H7+ 1 91.0542 -1.06
  93.0697 C7H9+ 1 93.0699 -1.79
  95.0858 C7H11+ 1 95.0855 3.29
  117.0694 C9H9+ 1 117.0699 -4.33
  121.0647 C8H9O+ 1 121.0648 -0.59
  132.0568 C9H8O+ 1 132.057 -0.96
  135.0804 C9H11O+ 1 135.0804 -0.08
  141.0697 C11H9+ 1 141.0699 -1.18
  144.0567 C10H8O+ 1 144.057 -1.71
  145.0647 C10H9O+ 1 145.0648 -0.42
  147.0804 C10H11O+ 1 147.0804 -0.28
  158.0724 C11H10O+ 1 158.0726 -1.12
  159.0804 C11H11O+ 1 159.0804 -0.51
  160.0875 C11H12O+ 1 160.0883 -4.48
  161.0964 C11H13O+ 1 161.0961 1.98
  171.0804 C12H11O+ 1 171.0804 -0.3
  172.0888 C12H12O+ 1 172.0883 2.81
  173.096 C12H13O+ 1 173.0961 -0.47
  181.1007 C14H13+ 1 181.1012 -2.58
  182.1092 C14H14+ 1 182.109 0.92
  184.0879 C13H12O+ 1 184.0883 -2.21
  185.0957 C13H13O+ 1 185.0961 -2.39
  187.1117 C13H15O+ 1 187.1117 -0.12
  198.1039 C14H14O+ 1 198.1039 -0.29
  199.1115 C14H15O+ 1 199.1117 -1.16
  200.1196 C14H16O+ 1 200.1196 0.22
  211.112 C15H15O+ 1 211.1117 1.32
  213.1274 C15H17O+ 1 213.1274 -0.1
  215.1427 C15H19O+ 1 215.143 -1.45
  241.1586 C17H21O+ 1 241.1587 -0.21
  272.2003 C18H26NO+ 1 272.2009 -2.13
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  67.0542 26652.4 10
  69.0698 43922.5 17
  81.0699 75633.9 29
  91.0541 104927.3 40
  93.0697 41771.4 16
  95.0858 53776.8 20
  117.0694 18230.1 7
  121.0647 577305.3 224
  132.0568 166456.2 64
  135.0804 224942.6 87
  141.0697 22893.3 8
  144.0567 114890.1 44
  145.0647 100061.4 38
  147.0804 2571036.8 999
  158.0724 116184.5 45
  159.0804 817376.6 317
  160.0875 28778.7 11
  161.0964 92346.5 35
  171.0804 2468043.5 958
  172.0888 16793.3 6
  173.096 900956.5 350
  181.1007 79350.7 30
  182.1092 30644.5 11
  184.0879 35026.8 13
  185.0957 80946 31
  187.1117 24050.7 9
  198.1039 676834.2 262
  199.1115 166830 64
  200.1196 46594.5 18
  211.112 22745.7 8
  213.1274 2470508.4 959
  215.1427 1114563.9 433
  241.1586 37842.6 14
  272.2003 415438.7 161
//

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