ACCESSION: MSBNK-Eawag-EA282411
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER
13109865
CH$LINK: COMPTOX
DTXSID3022908
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-02mi-0490000000-ddc598f28e1a4f9008d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.42
69.07 C5H9+ 1 69.0699 1.5
79.054 C6H7+ 1 79.0542 -2.49
81.0698 C6H9+ 1 81.0699 -0.58
91.0541 C7H7+ 1 91.0542 -0.95
93.0699 C7H9+ 1 93.0699 0.14
95.0854 C7H11+ 1 95.0855 -1.75
121.0647 C8H9O+ 1 121.0648 -0.51
132.0569 C9H8O+ 1 132.057 -0.73
135.0804 C9H11O+ 1 135.0804 -0.23
144.0568 C10H8O+ 1 144.057 -1.08
145.0649 C10H9O+ 1 145.0648 0.68
147.0804 C10H11O+ 1 147.0804 -0.21
158.072 C11H10O+ 1 158.0726 -3.77
159.0803 C11H11O+ 1 159.0804 -0.7
161.0958 C11H13O+ 1 161.0961 -1.93
171.0804 C12H11O+ 1 171.0804 -0.18
173.096 C12H13O+ 1 173.0961 -0.41
185.0962 C13H13O+ 1 185.0961 0.37
187.1119 C13H15O+ 1 187.1117 0.74
198.1038 C14H14O+ 1 198.1039 -0.64
199.1117 C14H15O+ 1 199.1117 -0.31
200.1196 C14H16O+ 1 200.1196 0.12
213.1274 C15H17O+ 1 213.1274 0.18
215.1431 C15H19O+ 1 215.143 0.18
241.1586 C17H21O+ 1 241.1587 -0.42
272.201 C18H26NO+ 1 272.2009 0.51
PK$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
//
