ACCESSION: MSBNK-Eawag-EA282810
RECORD_TITLE: Methadone; LC-ESI-ITFT; MS2; CE: 45%; 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 2828
CH$NAME: Methadone
CH$NAME: 6-(dimethylamino)-4,4-diphenyl-3-heptanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H27NO
CH$EXACT_MASS: 309.2093
CH$SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
CH$LINK: CAS
76-99-3
CH$LINK: CHEBI
6807
CH$LINK: KEGG
C07163
CH$LINK: PUBCHEM
CID:4095
CH$LINK: INCHIKEY
USSIQXCVUWKGNF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3953
CH$LINK: COMPTOX
DTXSID7023273
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 310.2177
MS$FOCUSED_ION: PRECURSOR_M/Z 310.2165
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: splash10-0aor-0980000000-24074e0b5c722d7279c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0335 C3H5O+ 1 57.0335 -0.72
77.0386 C6H5+ 1 77.0386 0.82
91.0542 C7H7+ 1 91.0542 0.04
105.0335 C7H5O+ 1 105.0335 0.37
105.0699 C8H9+ 1 105.0699 0.03
115.0546 C9H7+ 1 115.0542 2.81
117.0699 C9H9+ 1 117.0699 -0.06
129.0699 C10H9+ 1 129.0699 -0.13
131.0854 C10H11+ 1 131.0855 -0.74
135.0803 C9H11O+ 1 135.0804 -0.9
143.0855 C11H11+ 1 143.0855 -0.26
145.0649 C10H9O+ 1 145.0648 0.75
145.1012 C11H13+ 1 145.1012 0.02
147.0806 C10H11O+ 1 147.0804 1.01
159.0801 C11H11O+ 1 159.0804 -1.96
159.1168 C12H15+ 1 159.1168 -0.11
161.0964 C11H13O+ 1 161.0961 1.98
167.0856 C13H11+ 1 167.0855 0.14
169.1014 C13H13+ 1 169.1012 1.14
178.0775 C14H10+ 1 178.0777 -1.02
179.0859 C14H11+ 1 179.0855 2.03
187.1118 C13H15O+ 1 187.1117 0.1
191.0852 C15H11+ 1 191.0855 -1.92
195.0809 C14H11O+ 1 195.0804 2.2
195.1168 C15H15+ 1 195.1168 0.07
204.093 C16H12+ 1 204.0934 -1.72
205.1011 C16H13+ 1 205.1012 -0.13
207.1169 C16H15+ 1 207.1168 0.21
218.1091 C17H14+ 1 218.109 0.5
219.1169 C17H15+ 1 219.1168 0.33
223.1117 C16H15O+ 1 223.1117 -0.05
224.1197 C16H16O+ 1 224.1196 0.51
232.1247 C18H16+ 1 232.1247 0.03
236.1196 C17H16O+ 1 236.1196 -0.03
247.148 C19H19+ 1 247.1481 -0.47
265.1589 C19H21O+ 1 265.1587 0.63
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
57.0335 63953.6 28
77.0386 72917.3 32
91.0542 329056.8 146
105.0335 2243493.9 999
105.0699 314534.7 140
115.0546 11569.9 5
117.0699 201740.4 89
129.0699 93849 41
131.0854 39634.6 17
135.0803 38410.1 17
143.0855 50872.4 22
145.0649 36301.2 16
145.1012 27362.8 12
147.0806 36550.5 16
159.0801 44590.8 19
159.1168 305633.6 136
161.0964 13079.4 5
167.0856 42439.1 18
169.1014 32812.8 14
178.0775 13447.5 5
179.0859 19640.8 8
187.1118 146352.2 65
191.0852 28267.6 12
195.0809 22753.5 10
195.1168 443586 197
204.093 18116.6 8
205.1011 100586.5 44
207.1169 72292.2 32
218.1091 105120.4 46
219.1169 674563.9 300
223.1117 1002165.4 446
224.1197 23631.2 10
232.1247 38149.8 16
236.1196 53247.3 23
247.148 314462.2 140
265.1589 1551910.7 691
//
