ACCESSION: MSBNK-Eawag-EA282412
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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$SPLASH: splash10-022a-0940000000-cbb4007ab43d33441b69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.4
  69.0698 C5H9+ 1 69.0699 -0.82
  79.0543 C6H7+ 1 79.0542 1.31
  81.0699 C6H9+ 1 81.0699 -0.21
  91.0542 C7H7+ 1 91.0542 0.26
  93.0699 C7H9+ 1 93.0699 -0.29
  95.0855 C7H11+ 1 95.0855 -0.49
  107.0493 C7H7O+ 1 107.0491 1.3
  107.0854 C8H11+ 1 107.0855 -1.28
  115.0543 C9H7+ 1 115.0542 0.99
  119.0856 C9H11+ 1 119.0855 0.28
  121.0648 C8H9O+ 1 121.0648 -0.26
  128.0619 C10H8+ 1 128.0621 -0.95
  129.0697 C10H9+ 1 129.0699 -0.98
  132.057 C9H8O+ 1 132.057 0.33
  135.0804 C9H11O+ 1 135.0804 -0.31
  141.0694 C11H9+ 1 141.0699 -3.1
  144.057 C10H8O+ 1 144.057 0.03
  145.0648 C10H9O+ 1 145.0648 -0.15
  146.0726 C10H10O+ 1 146.0726 0.09
  147.0805 C10H11O+ 1 147.0804 0.19
  157.0648 C11H9O+ 1 157.0648 -0.01
  158.0725 C11H10O+ 1 158.0726 -0.55
  159.0804 C11H11O+ 1 159.0804 -0.39
  160.0884 C11H12O+ 1 160.0883 0.58
  161.096 C11H13O+ 1 161.0961 -0.44
  166.078 C13H10+ 1 166.0777 2.04
  170.0728 C12H10O+ 1 170.0726 1.14
  171.0805 C12H11O+ 1 171.0804 0.11
  172.0879 C12H12O+ 1 172.0883 -2.42
  173.096 C12H13O+ 1 173.0961 -0.36
  174.1034 C12H14O+ 1 174.1039 -2.97
  181.1012 C14H13+ 1 181.1012 0.13
  182.1089 C14H14+ 1 182.109 -0.72
  184.0882 C13H12O+ 1 184.0883 -0.36
  185.0959 C13H13O+ 1 185.0961 -0.93
  187.1118 C13H15O+ 1 187.1117 0.1
  198.1039 C14H14O+ 1 198.1039 -0.13
  199.1117 C14H15O+ 1 199.1117 -0.06
  200.1194 C14H16O+ 1 200.1196 -0.78
  209.1067 C14H13N2+ 1 209.1073 -3.08
  211.1123 C15H15O+ 1 211.1117 2.46
  213.1274 C15H17O+ 1 213.1274 0.23
  215.143 C15H19O+ 1 215.143 -0.01
  241.1584 C17H21O+ 1 241.1587 -1.29
  272.2011 C18H26NO+ 1 272.2009 0.84
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67.0542 16525.5 10
  69.0698 37317.5 22
  79.0543 14868.6 9
  81.0699 45094.7 27
  91.0542 99695.7 61
  93.0699 17660.3 10
  95.0855 23553.7 14
  107.0493 8412.9 5
  107.0854 8578.2 5
  115.0543 7958.8 4
  119.0856 22764.9 13
  121.0648 379786.3 233
  128.0619 9756.4 5
  129.0697 11433.4 7
  132.057 100278.6 61
  135.0804 149928.1 92
  141.0694 22427.1 13
  144.057 83296.2 51
  145.0648 60679 37
  146.0726 8723.2 5
  147.0805 1625728.9 999
  157.0648 11143.8 6
  158.0725 72112.1 44
  159.0804 540263.3 331
  160.0884 23560.3 14
  161.096 63265.3 38
  166.078 16022.6 9
  170.0728 20559.6 12
  171.0805 1563448.3 960
  172.0879 13934.3 8
  173.096 560176.9 344
  174.1034 11951.2 7
  181.1012 42033.3 25
  182.1089 19042.8 11
  184.0882 25913.8 15
  185.0959 47826.3 29
  187.1118 30974.3 19
  198.1039 449499.8 276
  199.1117 82584.1 50
  200.1194 29656.7 18
  209.1067 14101.1 8
  211.1123 10575.8 6
  213.1274 1615389.1 992
  215.143 734865.5 451
  241.1584 19830.7 12
  272.2011 330053.4 202
//