ACCESSION: MSBNK-LCSB-LU051303
RECORD_TITLE: Methadone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 513
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8100
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8098
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Methadone
CH$NAME: 6-(dimethylamino)-4,4-diphenylheptan-3-one
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)(C1=CC=CC=C1)C1=CC=CC=C1
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$LINK: CHEMSPIDER
3953
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.477 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 310.2165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 53116764.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0a4i-2930000000-1cc25151598d75eac9c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.72
55.0541 C4H7+ 1 55.0542 -1.98
57.0335 C3H5O+ 1 57.0335 -0.38
69.0334 C4H5O+ 1 69.0335 -1.09
69.0699 C5H9+ 1 69.0699 0.23
77.0383 C6H5+ 1 77.0386 -3.7
79.0541 C6H7+ 1 79.0542 -1.08
85.0649 C5H9O+ 1 85.0648 0.91
91.0542 C7H7+ 1 91.0542 -0.32
95.0491 C6H7O+ 1 95.0491 -0.46
103.0541 C8H7+ 1 103.0542 -0.75
105.0335 C7H5O+ 1 105.0335 -0.22
105.0697 C8H9+ 1 105.0699 -1.9
107.0493 C7H7O+ 1 107.0491 1.14
115.0542 C9H7+ 1 115.0542 -0.08
117.0698 C9H9+ 1 117.0699 -0.66
119.0854 C9H11+ 1 119.0855 -0.65
128.062 C10H8+ 1 128.0621 -0.65
129.0698 C10H9+ 1 129.0699 -0.86
131.049 C9H7O+ 1 131.0491 -1.09
131.0855 C10H11+ 1 131.0855 -0.45
135.0804 C9H11O+ 1 135.0804 -0.63
141.0695 C11H9+ 1 141.0699 -2.83
143.0854 C11H11+ 1 143.0855 -0.73
145.0648 C10H9O+ 1 145.0648 -0.2
145.1012 C11H13+ 1 145.1012 0.16
147.0803 C10H11O+ 1 147.0804 -0.79
154.0776 C12H10+ 1 154.0777 -0.88
155.0856 C12H11+ 1 155.0855 0.53
158.0724 C11H10O+ 1 158.0726 -1.59
159.0805 C11H11O+ 1 159.0804 0.17
159.1167 C12H15+ 1 159.1168 -0.65
161.0958 C11H13O+ 1 161.0961 -1.59
165.07 C13H9+ 1 165.0699 0.58
167.0855 C13H11+ 1 167.0855 -0.39
169.1011 C13H13+ 1 169.1012 -0.71
178.0774 C14H10+ 1 178.0777 -1.66
179.0855 C14H11+ 1 179.0855 -0.27
183.08 C13H11O+ 1 183.0804 -2.4
187.1117 C13H15O+ 1 187.1117 -0.15
191.0853 C15H11+ 1 191.0855 -1
192.0931 C15H12+ 1 192.0934 -1.29
193.101 C15H13+ 1 193.1012 -0.94
194.0724 C14H10O+ 1 194.0726 -1.03
195.0807 C14H11O+ 1 195.0804 1.27
195.1168 C15H15+ 1 195.1168 -0.18
203.0857 C16H11+ 1 203.0855 0.76
204.0933 C16H12+ 1 204.0934 -0.48
205.1011 C16H13+ 1 205.1012 -0.46
206.1089 C16H14+ 1 206.109 -0.72
207.1167 C16H15+ 1 207.1168 -0.84
209.096 C15H13O+ 1 209.0961 -0.52
209.1326 C16H17+ 1 209.1325 0.61
217.1007 C17H13+ 1 217.1012 -2.3
218.1089 C17H14+ 1 218.109 -0.44
219.1167 C17H15+ 1 219.1168 -0.55
221.132 C17H17+ 1 221.1325 -1.94
223.1116 C16H15O+ 1 223.1117 -0.54
224.1188 C16H16O+ 1 224.1196 -3.37
232.1246 C18H16+ 1 232.1247 -0.13
236.1194 C17H16O+ 1 236.1196 -0.51
247.148 C19H19+ 1 247.1481 -0.52
265.1585 C19H21O+ 1 265.1587 -0.61
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
53.0385 77157.4 4
55.0541 23307.5 1
57.0335 4066543.8 262
69.0334 78536.9 5
69.0699 37852.7 2
77.0383 82779.9 5
79.0541 24858.6 1
85.0649 17583 1
91.0542 2846211.5 183
95.0491 253813.4 16
103.0541 28403.3 1
105.0335 15463369 999
105.0697 1875420.2 121
107.0493 71176.8 4
115.0542 38996.7 2
117.0698 1591519.6 102
119.0854 89075.3 5
128.062 25593.2 1
129.0698 565466.5 36
131.049 15488.7 1
131.0855 245989.7 15
135.0804 216505.2 13
141.0695 52576.2 3
143.0854 264131.6 17
145.0648 283615.7 18
145.1012 105049.8 6
147.0803 180006.5 11
154.0776 18596.2 1
155.0856 49931.9 3
158.0724 30591.1 1
159.0805 249732.1 16
159.1167 1088126 70
161.0958 46909.2 3
165.07 17741.4 1
167.0855 216494.8 13
169.1011 193062.6 12
178.0774 43967.1 2
179.0855 97658.7 6
183.08 42126.3 2
187.1117 331688.8 21
191.0853 134421.9 8
192.0931 24792.1 1
193.101 22916.7 1
194.0724 89429.9 5
195.0807 114720.3 7
195.1168 1870273.1 120
203.0857 43982 2
204.0933 398847.8 25
205.1011 497782.3 32
206.1089 23327.4 1
207.1167 203303.1 13
209.096 17521.5 1
209.1326 35071.9 2
217.1007 51300.3 3
218.1089 598616.1 38
219.1167 2922448.5 188
221.132 24130.2 1
223.1116 2350903.2 151
224.1188 57762.4 3
232.1246 177960 11
236.1194 182821.5 11
247.148 515734.8 33
265.1585 1530610.1 98
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