ACCESSION: MSBNK-Eawag-EA282413
RECORD_TITLE: Dextromethorphan; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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
//
