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MassBank Record: MSBNK-Eawag-EA282413

Dextromethorphan; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA282413
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-00dj-0900000000-457827e6b58fa1a77623
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.55
  69.0699 C5H9+ 1 69.0699 -0.1
  77.0385 C6H5+ 1 77.0386 -1.12
  79.0541 C6H7+ 1 79.0542 -1.22
  81.0699 C6H9+ 1 81.0699 0.16
  91.0542 C7H7+ 1 91.0542 -0.51
  93.0698 C7H9+ 1 93.0699 -1.04
  95.0855 C7H11+ 1 95.0855 -0.6
  105.0698 C8H9+ 1 105.0699 -0.73
  107.0491 C7H7O+ 1 107.0491 -0.76
  107.0854 C8H11+ 1 107.0855 -0.81
  115.0542 C9H7+ 1 115.0542 -0.41
  116.062 C9H8+ 1 116.0621 -0.36
  117.0699 C9H9+ 1 117.0699 -0.23
  119.0854 C9H11+ 1 119.0855 -1.06
  121.0647 C8H9O+ 1 121.0648 -0.42
  128.0619 C10H8+ 1 128.0621 -0.79
  129.0698 C10H9+ 1 129.0699 -0.44
  131.0492 C9H7O+ 1 131.0491 0.14
  132.0569 C9H8O+ 1 132.057 -0.73
  135.0804 C9H11O+ 1 135.0804 -0.6
  141.0698 C11H9+ 1 141.0699 -0.4
  142.0776 C11H10+ 1 142.0777 -0.79
  143.0854 C11H11+ 1 143.0855 -0.61
  144.0569 C10H8O+ 1 144.057 -0.74
  145.0647 C10H9O+ 1 145.0648 -0.97
  146.0724 C10H10O+ 1 146.0726 -1.55
  147.0804 C10H11O+ 1 147.0804 -0.21
  153.0699 C12H9+ 1 153.0699 0.28
  154.0776 C12H10+ 1 154.0777 -0.92
  155.0602 C10H7N2+ 1 155.0604 -0.8
  155.0854 C12H11+ 1 155.0855 -1.14
  156.0569 C11H8O+ 1 156.057 -0.23
  157.0647 C11H9O+ 1 157.0648 -0.71
  158.0725 C11H10O+ 1 158.0726 -0.61
  159.0804 C11H11O+ 1 159.0804 -0.45
  160.0882 C11H12O+ 1 160.0883 -0.6
  161.096 C11H13O+ 1 161.0961 -0.57
  165.0698 C13H9+ 1 165.0699 -0.65
  166.0776 C13H10+ 1 166.0777 -0.85
  170.0725 C12H10O+ 1 170.0726 -0.63
  171.0804 C12H11O+ 1 171.0804 -0.01
  172.0882 C12H12O+ 1 172.0883 -0.5
  173.096 C12H13O+ 1 173.0961 -0.7
  174.1039 C12H14O+ 1 174.1039 -0.27
  181.101 C14H13+ 1 181.1012 -0.98
  182.1088 C14H14+ 1 182.109 -1
  183.0803 C13H11O+ 1 183.0804 -0.83
  184.0881 C13H12O+ 1 184.0883 -1.12
  185.0959 C13H13O+ 1 185.0961 -0.87
  187.1117 C13H15O+ 1 187.1117 -0.38
  197.096 C14H13O+ 1 197.0961 -0.26
  198.1038 C14H14O+ 1 198.1039 -0.54
  199.1115 C14H15O+ 1 199.1117 -1.26
  200.1196 C14H16O+ 1 200.1196 0.22
  209.1072 C14H13N2+ 1 209.1073 -0.69
  211.1114 C15H15O+ 1 211.1117 -1.52
  213.1273 C15H17O+ 1 213.1274 -0.57
  215.1429 C15H19O+ 1 215.143 -0.61
  272.1999 C18H26NO+ 1 272.2009 -3.57
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  67.0542 22117.2 9
  69.0699 37496.4 16
  77.0385 10292.7 4
  79.0541 14590.1 6
  81.0699 32189.1 14
  91.0542 181725 79
  93.0698 9938.3 4
  95.0855 18969.9 8
  105.0698 20755.7 9
  107.0491 28184.3 12
  107.0854 7046.3 3
  115.0542 35982.6 15
  116.062 12765.7 5
  117.0699 43167.6 18
  119.0854 29607.7 12
  121.0647 310573.8 135
  128.0619 89006.5 38
  129.0698 23771.4 10
  131.0492 15378.9 6
  132.0569 98949.8 43
  135.0804 117592.1 51
  141.0698 75401.6 32
  142.0776 11905.5 5
  143.0854 26815.7 11
  144.0569 138562.5 60
  145.0647 60595.6 26
  146.0724 22030.8 9
  147.0804 1081727.3 473
  153.0699 21255.4 9
  154.0776 24818.2 10
  155.0602 18185.4 7
  155.0854 8318.9 3
  156.0569 58366.3 25
  157.0647 31381.2 13
  158.0725 185343.8 81
  159.0804 355634.9 155
  160.0882 18165.9 7
  161.096 59317.1 25
  165.0698 26726.2 11
  166.0776 40724.7 17
  170.0725 76077.4 33
  171.0804 2282625 999
  172.0882 28875.8 12
  173.096 384322.3 168
  174.1039 7085 3
  181.101 56012.6 24
  182.1088 34634.1 15
  183.0803 30078.5 13
  184.0881 33528.8 14
  185.0959 59769.8 26
  187.1117 18082.6 7
  197.096 19272.4 8
  198.1038 407989.8 178
  199.1115 35174.4 15
  200.1196 13880.5 6
  209.1072 22900 10
  211.1114 10971.7 4
  213.1273 452721.8 198
  215.1429 84745.5 37
  272.1999 13837.2 6
//

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