ACCESSION: EA282411
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; 60%; R=15000; [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 60 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0652 1 C3H8N+ 58.0651 0.42
  69.07 1 C5H9+ 69.0699 1.5
  79.054 1 C6H7+ 79.0542 -2.49
  81.0698 1 C6H9+ 81.0699 -0.58
  91.0541 1 C7H7+ 91.0542 -0.95
  93.0699 1 C7H9+ 93.0699 0.14
  95.0854 1 C7H11+ 95.0855 -1.75
  121.0647 1 C8H9O+ 121.0648 -0.51
  132.0569 1 C9H8O+ 132.057 -0.73
  135.0804 1 C9H11O+ 135.0804 -0.23
  144.0568 1 C10H8O+ 144.057 -1.08
  145.0649 1 C10H9O+ 145.0648 0.68
  147.0804 1 C10H11O+ 147.0804 -0.21
  158.072 1 C11H10O+ 158.0726 -3.77
  159.0803 1 C11H11O+ 159.0804 -0.7
  161.0958 1 C11H13O+ 161.0961 -1.93
  171.0804 1 C12H11O+ 171.0804 -0.18
  173.096 1 C12H13O+ 173.0961 -0.41
  185.0962 1 C13H13O+ 185.0961 0.37
  187.1119 1 C13H15O+ 187.1117 0.74
  198.1038 1 C14H14O+ 198.1039 -0.64
  199.1117 1 C14H15O+ 199.1117 -0.31
  200.1196 1 C14H16O+ 200.1196 0.12
  213.1274 1 C15H17O+ 213.1274 0.18
  215.1431 1 C15H19O+ 215.143 0.18
  241.1586 1 C17H21O+ 241.1587 -0.42
  272.201 1 C18H26NO+ 272.2009 0.51
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.0652 9943.4 3
  69.07 13527.9 4
  79.054 9668.6 3
  81.0698 21444.1 7
  91.0541 14856.2 5
  93.0699 10073.8 3
  95.0854 11782.9 4
  121.0647 289380.7 103
  132.0569 38779.8 13
  135.0804 84190.5 30
  144.0568 19497.2 6
  145.0649 23993.9 8
  147.0804 1358726 486
  158.072 18067.2 6
  159.0803 415872.8 148
  161.0958 27144.7 9
  171.0804 476729.5 170
  173.096 405100.4 145
  185.0962 25355.8 9
  187.1119 18095.3 6
  198.1038 135540.6 48
  199.1117 105559.4 37
  200.1196 16160.3 5
  213.1274 2113394.3 756
  215.1431 2220168.2 794
  241.1586 88014.5 31
  272.201 2790784.1 999
