MassBank Record: EA282413



 Dextromethorphan; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282413
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-00dj-0900000000-457827e6b58fa1a77623 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 -0.55 69.0699 C5H9+ 1 69.0699 -0.1 77.0385 C6H5+ 1 77.0386 -1.12 79.0541 C6H7+ 1 79.0542 -1.22 81.0699 C6H9+ 1 81.0699 0.16 91.0542 C7H7+ 1 91.0542 -0.51 93.0698 C7H9+ 1 93.0699 -1.04 95.0855 C7H11+ 1 95.0855 -0.6 105.0698 C8H9+ 1 105.0699 -0.73 107.0491 C7H7O+ 1 107.0491 -0.76 107.0854 C8H11+ 1 107.0855 -0.81 115.0542 C9H7+ 1 115.0542 -0.41 116.062 C9H8+ 1 116.0621 -0.36 117.0699 C9H9+ 1 117.0699 -0.23 119.0854 C9H11+ 1 119.0855 -1.06 121.0647 C8H9O+ 1 121.0648 -0.42 128.0619 C10H8+ 1 128.0621 -0.79 129.0698 C10H9+ 1 129.0699 -0.44 131.0492 C9H7O+ 1 131.0491 0.14 132.0569 C9H8O+ 1 132.057 -0.73 135.0804 C9H11O+ 1 135.0804 -0.6 141.0698 C11H9+ 1 141.0699 -0.4 142.0776 C11H10+ 1 142.0777 -0.79 143.0854 C11H11+ 1 143.0855 -0.61 144.0569 C10H8O+ 1 144.057 -0.74 145.0647 C10H9O+ 1 145.0648 -0.97 146.0724 C10H10O+ 1 146.0726 -1.55 147.0804 C10H11O+ 1 147.0804 -0.21 153.0699 C12H9+ 1 153.0699 0.28 154.0776 C12H10+ 1 154.0777 -0.92 155.0602 C10H7N2+ 1 155.0604 -0.8 155.0854 C12H11+ 1 155.0855 -1.14 156.0569 C11H8O+ 1 156.057 -0.23 157.0647 C11H9O+ 1 157.0648 -0.71 158.0725 C11H10O+ 1 158.0726 -0.61 159.0804 C11H11O+ 1 159.0804 -0.45 160.0882 C11H12O+ 1 160.0883 -0.6 161.096 C11H13O+ 1 161.0961 -0.57 165.0698 C13H9+ 1 165.0699 -0.65 166.0776 C13H10+ 1 166.0777 -0.85 170.0725 C12H10O+ 1 170.0726 -0.63 171.0804 C12H11O+ 1 171.0804 -0.01 172.0882 C12H12O+ 1 172.0883 -0.5 173.096 C12H13O+ 1 173.0961 -0.7 174.1039 C12H14O+ 1 174.1039 -0.27 181.101 C14H13+ 1 181.1012 -0.98 182.1088 C14H14+ 1 182.109 -1 183.0803 C13H11O+ 1 183.0804 -0.83 184.0881 C13H12O+ 1 184.0883 -1.12 185.0959 C13H13O+ 1 185.0961 -0.87 187.1117 C13H15O+ 1 187.1117 -0.38 197.096 C14H13O+ 1 197.0961 -0.26 198.1038 C14H14O+ 1 198.1039 -0.54 199.1115 C14H15O+ 1 199.1117 -1.26 200.1196 C14H16O+ 1 200.1196 0.22 209.1072 C14H13N2+ 1 209.1073 -0.69 211.1114 C15H15O+ 1 211.1117 -1.52 213.1273 C15H17O+ 1 213.1274 -0.57 215.1429 C15H19O+ 1 215.143 -0.61 272.1999 C18H26NO+ 1 272.2009 -3.57 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 67.0542 22117.2 9 69.0699 37496.4 16 77.0385 10292.7 4 79.0541 14590.1 6 81.0699 32189.1 14 91.0542 181725 79 93.0698 9938.3 4 95.0855 18969.9 8 105.0698 20755.7 9 107.0491 28184.3 12 107.0854 7046.3 3 115.0542 35982.6 15 116.062 12765.7 5 117.0699 43167.6 18 119.0854 29607.7 12 121.0647 310573.8 135 128.0619 89006.5 38 129.0698 23771.4 10 131.0492 15378.9 6 132.0569 98949.8 43 135.0804 117592.1 51 141.0698 75401.6 32 142.0776 11905.5 5 143.0854 26815.7 11 144.0569 138562.5 60 145.0647 60595.6 26 146.0724 22030.8 9 147.0804 1081727.3 473 153.0699 21255.4 9 154.0776 24818.2 10 155.0602 18185.4 7 155.0854 8318.9 3 156.0569 58366.3 25 157.0647 31381.2 13 158.0725 185343.8 81 159.0804 355634.9 155 160.0882 18165.9 7 161.096 59317.1 25 165.0698 26726.2 11 166.0776 40724.7 17 170.0725 76077.4 33 171.0804 2282625 999 172.0882 28875.8 12 173.096 384322.3 168 174.1039 7085 3 181.101 56012.6 24 182.1088 34634.1 15 183.0803 30078.5 13 184.0881 33528.8 14 185.0959 59769.8 26 187.1117 18082.6 7 197.096 19272.4 8 198.1038 407989.8 178 199.1115 35174.4 15 200.1196 13880.5 6 209.1072 22900 10 211.1114 10971.7 4 213.1273 452721.8 198 215.1429 84745.5 37 272.1999 13837.2 6 //