ACCESSION: MSBNK-Eawag-EA282405
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-02mi-0490000000-10cc5d461942becb6194
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0654 C3H8N+ 1 58.0651 4.21
  79.0546 C6H7+ 1 79.0542 4.47
  81.0699 C6H9+ 1 81.0699 0.04
  91.0543 C7H7+ 1 91.0542 1.14
  93.0697 C7H9+ 1 93.0699 -1.58
  121.0648 C8H9O+ 1 121.0648 -0.09
  132.0568 C9H8O+ 1 132.057 -1.26
  135.0803 C9H11O+ 1 135.0804 -0.75
  144.0564 C10H8O+ 1 144.057 -3.93
  145.0646 C10H9O+ 1 145.0648 -1.53
  147.0805 C10H11O+ 1 147.0804 0.06
  159.0804 C11H11O+ 1 159.0804 -0.39
  161.0963 C11H13O+ 1 161.0961 1.48
  171.0804 C12H11O+ 1 171.0804 -0.13
  173.096 C12H13O+ 1 173.0961 -0.3
  185.0964 C13H13O+ 1 185.0961 1.61
  187.1126 C13H15O+ 1 187.1117 4.59
  198.1038 C14H14O+ 1 198.1039 -0.49
  199.1119 C14H15O+ 1 199.1117 0.54
  213.1275 C15H17O+ 1 213.1274 0.37
  215.143 C15H19O+ 1 215.143 -0.33
  241.1582 C17H21O+ 1 241.1587 -1.87
  272.2008 C18H26NO+ 1 272.2009 -0.37
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.0654 16840.3 4
  79.0546 19997.3 5
  81.0699 44226 11
  91.0543 35303.3 9
  93.0697 17784.1 4
  121.0648 399407.1 102
  132.0568 74780.6 19
  135.0803 99759.9 25
  144.0564 32836.3 8
  145.0646 37141.5 9
  147.0805 2017574.5 519
  159.0804 623846.3 160
  161.0963 63367.3 16
  171.0804 637976.7 164
  173.096 603204.1 155
  185.0964 21929.4 5
  187.1126 29313 7
  198.1038 176120.1 45
  199.1119 146136.7 37
  213.1275 3158103.2 813
  215.143 3185097.6 820
  241.1582 109448.2 28
  272.2008 3876235.2 999
//