MassBank Record: EA282406



 Dextromethorphan; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282406
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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$LINK: CHEMSPIDER 13109865
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$SPLASH: splash10-022a-0930000000-943342d8d5a3ae45227f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 -0.7 69.0698 C5H9+ 1 69.0699 -1.26 81.0699 C6H9+ 1 81.0699 -0.33 91.0541 C7H7+ 1 91.0542 -1.06 93.0697 C7H9+ 1 93.0699 -1.79 95.0858 C7H11+ 1 95.0855 3.29 117.0694 C9H9+ 1 117.0699 -4.33 121.0647 C8H9O+ 1 121.0648 -0.59 132.0568 C9H8O+ 1 132.057 -0.96 135.0804 C9H11O+ 1 135.0804 -0.08 141.0697 C11H9+ 1 141.0699 -1.18 144.0567 C10H8O+ 1 144.057 -1.71 145.0647 C10H9O+ 1 145.0648 -0.42 147.0804 C10H11O+ 1 147.0804 -0.28 158.0724 C11H10O+ 1 158.0726 -1.12 159.0804 C11H11O+ 1 159.0804 -0.51 160.0875 C11H12O+ 1 160.0883 -4.48 161.0964 C11H13O+ 1 161.0961 1.98 171.0804 C12H11O+ 1 171.0804 -0.3 172.0888 C12H12O+ 1 172.0883 2.81 173.096 C12H13O+ 1 173.0961 -0.47 181.1007 C14H13+ 1 181.1012 -2.58 182.1092 C14H14+ 1 182.109 0.92 184.0879 C13H12O+ 1 184.0883 -2.21 185.0957 C13H13O+ 1 185.0961 -2.39 187.1117 C13H15O+ 1 187.1117 -0.12 198.1039 C14H14O+ 1 198.1039 -0.29 199.1115 C14H15O+ 1 199.1117 -1.16 200.1196 C14H16O+ 1 200.1196 0.22 211.112 C15H15O+ 1 211.1117 1.32 213.1274 C15H17O+ 1 213.1274 -0.1 215.1427 C15H19O+ 1 215.143 -1.45 241.1586 C17H21O+ 1 241.1587 -0.21 272.2003 C18H26NO+ 1 272.2009 -2.13 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 67.0542 26652.4 10 69.0698 43922.5 17 81.0699 75633.9 29 91.0541 104927.3 40 93.0697 41771.4 16 95.0858 53776.8 20 117.0694 18230.1 7 121.0647 577305.3 224 132.0568 166456.2 64 135.0804 224942.6 87 141.0697 22893.3 8 144.0567 114890.1 44 145.0647 100061.4 38 147.0804 2571036.8 999 158.0724 116184.5 45 159.0804 817376.6 317 160.0875 28778.7 11 161.0964 92346.5 35 171.0804 2468043.5 958 172.0888 16793.3 6 173.096 900956.5 350 181.1007 79350.7 30 182.1092 30644.5 11 184.0879 35026.8 13 185.0957 80946 31 187.1117 24050.7 9 198.1039 676834.2 262 199.1115 166830 64 200.1196 46594.5 18 211.112 22745.7 8 213.1274 2470508.4 959 215.1427 1114563.9 433 241.1586 37842.6 14 272.2003 415438.7 161 //