ACCESSION: EA282407
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 13109865
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  67.0543 1 C5H7+ 67.0542 1.39
  69.0699 1 C5H9+ 69.0699 0.77
  77.0386 1 C6H5+ 77.0386 -0.22
  79.0541 1 C6H7+ 79.0542 -1.48
  81.0697 1 C6H9+ 81.0699 -1.69
  91.0542 1 C7H7+ 91.0542 -0.18
  105.0698 1 C8H9+ 105.0699 -1.11
  107.0492 1 C7H7O+ 107.0491 0.55
  115.0541 1 C9H7+ 115.0542 -1.19
  116.062 1 C9H8+ 116.0621 -0.19
  117.0698 1 C9H9+ 117.0699 -1
  119.0854 1 C9H11+ 119.0855 -0.9
  121.0648 1 C8H9O+ 121.0648 -0.34
  128.062 1 C10H8+ 128.0621 -0.17
  129.0697 1 C10H9+ 129.0699 -1.29
  131.0489 1 C9H7O+ 131.0491 -1.99
  132.0572 1 C9H8O+ 132.057 1.47
  135.0805 1 C9H11O+ 135.0804 0.06
  141.0699 1 C11H9+ 141.0699 -0.19
  142.0784 1 C11H10+ 142.0777 4.56
  143.0858 1 C11H11+ 143.0855 1.91
  144.0569 1 C10H8O+ 144.057 -0.32
  145.0647 1 C10H9O+ 145.0648 -0.77
  146.0723 1 C10H10O+ 146.0726 -2.03
  147.0804 1 C10H11O+ 147.0804 -0.21
  153.0695 1 C12H9+ 153.0699 -2.4
  154.0779 1 C12H10+ 154.0777 0.96
  155.0602 1 C10H7N2+ 155.0604 -1.06
  155.0851 1 C12H11+ 155.0855 -3.01
  156.0568 1 C11H8O+ 156.057 -0.94
  157.0647 1 C11H9O+ 157.0648 -0.65
  158.0726 1 C11H10O+ 158.0726 -0.36
  159.0804 1 C11H11O+ 159.0804 -0.32
  160.0879 1 C11H12O+ 160.0883 -2.23
  161.0962 1 C11H13O+ 161.0961 0.43
  165.0696 1 C13H9+ 165.0699 -1.37
  166.0776 1 C13H10+ 166.0777 -0.49
  170.0725 1 C12H10O+ 170.0726 -0.63
  171.0805 1 C12H11O+ 171.0804 0.05
  172.0883 1 C12H12O+ 172.0883 0.14
  173.096 1 C12H13O+ 173.0961 -0.59
  181.101 1 C14H13+ 181.1012 -0.7
  182.1093 1 C14H14+ 182.109 1.36
  183.0807 1 C13H11O+ 183.0804 1.25
  184.0881 1 C13H12O+ 184.0883 -0.9
  185.0962 1 C13H13O+ 185.0961 0.48
  187.1113 1 C13H15O+ 187.1117 -2.57
  197.0953 1 C14H13O+ 197.0961 -4.02
  198.1039 1 C14H14O+ 198.1039 -0.08
  199.1117 1 C14H15O+ 199.1117 -0.41
  200.1199 1 C14H16O+ 200.1196 1.47
  209.1073 1 C14H13N2+ 209.1073 -0.07
  213.1272 1 C15H17O+ 213.1274 -0.81
  215.1439 1 C15H19O+ 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
