ACCESSION: MSBNK-Eawag-EA282407
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-eb4c5442e33e6921c728
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 1.39
  69.0699 C5H9+ 1 69.0699 0.77
  77.0386 C6H5+ 1 77.0386 -0.22
  79.0541 C6H7+ 1 79.0542 -1.48
  81.0697 C6H9+ 1 81.0699 -1.69
  91.0542 C7H7+ 1 91.0542 -0.18
  105.0698 C8H9+ 1 105.0699 -1.11
  107.0492 C7H7O+ 1 107.0491 0.55
  115.0541 C9H7+ 1 115.0542 -1.19
  116.062 C9H8+ 1 116.0621 -0.19
  117.0698 C9H9+ 1 117.0699 -1
  119.0854 C9H11+ 1 119.0855 -0.9
  121.0648 C8H9O+ 1 121.0648 -0.34
  128.062 C10H8+ 1 128.0621 -0.17
  129.0697 C10H9+ 1 129.0699 -1.29
  131.0489 C9H7O+ 1 131.0491 -1.99
  132.0572 C9H8O+ 1 132.057 1.47
  135.0805 C9H11O+ 1 135.0804 0.06
  141.0699 C11H9+ 1 141.0699 -0.19
  142.0784 C11H10+ 1 142.0777 4.56
  143.0858 C11H11+ 1 143.0855 1.91
  144.0569 C10H8O+ 1 144.057 -0.32
  145.0647 C10H9O+ 1 145.0648 -0.77
  146.0723 C10H10O+ 1 146.0726 -2.03
  147.0804 C10H11O+ 1 147.0804 -0.21
  153.0695 C12H9+ 1 153.0699 -2.4
  154.0779 C12H10+ 1 154.0777 0.96
  155.0602 C10H7N2+ 1 155.0604 -1.06
  155.0851 C12H11+ 1 155.0855 -3.01
  156.0568 C11H8O+ 1 156.057 -0.94
  157.0647 C11H9O+ 1 157.0648 -0.65
  158.0726 C11H10O+ 1 158.0726 -0.36
  159.0804 C11H11O+ 1 159.0804 -0.32
  160.0879 C11H12O+ 1 160.0883 -2.23
  161.0962 C11H13O+ 1 161.0961 0.43
  165.0696 C13H9+ 1 165.0699 -1.37
  166.0776 C13H10+ 1 166.0777 -0.49
  170.0725 C12H10O+ 1 170.0726 -0.63
  171.0805 C12H11O+ 1 171.0804 0.05
  172.0883 C12H12O+ 1 172.0883 0.14
  173.096 C12H13O+ 1 173.0961 -0.59
  181.101 C14H13+ 1 181.1012 -0.7
  182.1093 C14H14+ 1 182.109 1.36
  183.0807 C13H11O+ 1 183.0804 1.25
  184.0881 C13H12O+ 1 184.0883 -0.9
  185.0962 C13H13O+ 1 185.0961 0.48
  187.1113 C13H15O+ 1 187.1117 -2.57
  197.0953 C14H13O+ 1 197.0961 -4.02
  198.1039 C14H14O+ 1 198.1039 -0.08
  199.1117 C14H15O+ 1 199.1117 -0.41
  200.1199 C14H16O+ 1 200.1196 1.47
  209.1073 C14H13N2+ 1 209.1073 -0.07
  213.1272 C15H17O+ 1 213.1274 -0.81
  215.1439 C15H19O+ 1 215.143 3.94
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  67.0543 34351.4 9
  69.0699 62347.2 16
  77.0386 20508.4 5
  79.0541 31314 8
  81.0697 56298.9 15
  91.0542 301805.7 81
  105.0698 59721 16
  107.0492 40230.1 10
  115.0541 75645.3 20
  116.062 31920.4 8
  117.0698 69968.1 18
  119.0854 72380.1 19
  121.0648 505896.3 136
  128.062 149834.7 40
  129.0697 54971.6 14
  131.0489 27494.2 7
  132.0572 184066.1 49
  135.0805 186539.3 50
  141.0699 126631.8 34
  142.0784 24207.2 6
  143.0858 23257.1 6
  144.0569 233816.7 63
  145.0647 134084 36
  146.0723 37638.6 10
  147.0804 1640854.1 443
  153.0695 40076.4 10
  154.0779 30279.2 8
  155.0602 38369.2 10
  155.0851 41176.6 11
  156.0568 111502.9 30
  157.0647 49874.6 13
  158.0726 266521.1 72
  159.0804 566400.3 153
  160.0879 27178.1 7
  161.0962 79909.7 21
  165.0696 36218 9
  166.0776 68936.4 18
  170.0725 126857 34
  171.0805 3692224.6 999
  172.0883 49551.4 13
  173.096 537156.3 145
  181.101 87622.6 23
  182.1093 46101.5 12
  183.0807 59589.3 16
  184.0881 59410.2 16
  185.0962 106774.1 28
  187.1113 23643.4 6
  197.0953 33022 8
  198.1039 708465.7 191
  199.1117 62976.8 17
  200.1199 24349.5 6
  209.1073 45666.4 12
  213.1272 731549.1 197
  215.1439 159588.8 43
//