MassBank Record: EA282401



 Dextromethorphan; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282401
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-014i-0190000000-df99af2429c385c2ac44 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.0647 C8H9O+ 1 121.0648 -0.51 135.0803 C9H11O+ 1 135.0804 -1.05 147.0804 C10H11O+ 1 147.0804 -0.35 150.1272 C10H16N+ 1 150.1277 -3.3 159.0804 C11H11O+ 1 159.0804 -0.01 171.0803 C12H11O+ 1 171.0804 -0.65 173.096 C12H13O+ 1 173.0961 -0.3 199.1124 C14H15O+ 1 199.1117 3.41 213.1275 C15H17O+ 1 213.1274 0.32 215.1432 C15H19O+ 1 215.143 0.55 229.1594 C16H21O+ 1 229.1587 2.96 241.1587 C17H21O+ 1 241.1587 0.24 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 121.0647 338509.6 22 135.0803 51424.4 3 147.0804 2006391.5 134 150.1272 40965.6 2 159.0804 564311.2 37 171.0803 193162.4 12 173.096 393685.6 26 199.1124 100438.5 6 213.1275 3124238.9 208 215.1432 14952658 999 229.1594 96144.3 6 241.1587 336994.1 22 //