MassBank Record: EA282412



 Dextromethorphan; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282412
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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 //