ACCESSION: MSBNK-LCSB-LU051305
RECORD_TITLE: Methadone; LC-ESI-QFT; MS2; CE: 75; 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 8059
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8057
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 62143874
MS$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$SPLASH: splash10-0a4i-5910000000-8eaf51e82990a5b0f34a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.29
53.0386 C4H5+ 1 53.0386 0.51
55.0179 C3H3O+ 1 55.0178 0.18
55.0543 C4H7+ 1 55.0542 1.41
57.0335 C3H5O+ 1 57.0335 0.15
65.0385 C5H5+ 1 65.0386 -1.31
67.0542 C5H7+ 1 67.0542 -0.13
69.0335 C4H5O+ 1 69.0335 -0.21
69.0699 C5H9+ 1 69.0699 0.67
72.0807 C4H10N+ 1 72.0808 -1.09
77.0385 C6H5+ 1 77.0386 -0.93
79.0542 C6H7+ 1 79.0542 -0.88
81.0335 C5H5O+ 1 81.0335 -0.35
81.0699 C6H9+ 1 81.0699 0.02
91.0542 C7H7+ 1 91.0542 0.1
94.0413 C6H6O+ 1 94.0413 0.25
95.0491 C6H7O+ 1 95.0491 0.02
103.0543 C8H7+ 1 103.0542 0.29
105.0336 C7H5O+ 1 105.0335 0.58
105.0698 C8H9+ 1 105.0699 -1.17
107.0491 C7H7O+ 1 107.0491 -0.35
109.0649 C7H9O+ 1 109.0648 0.98
115.0542 C9H7+ 1 115.0542 -0.01
116.0621 C9H8+ 1 116.0621 0.55
117.0699 C9H9+ 1 117.0699 -0.14
119.0855 C9H11+ 1 119.0855 -0.45
128.0621 C10H8+ 1 128.0621 0.18
129.0698 C10H9+ 1 129.0699 -0.38
130.0779 C10H10+ 1 130.0777 1.52
131.0491 C9H7O+ 1 131.0491 -0.27
131.0856 C10H11+ 1 131.0855 0.36
135.0799 C9H11O+ 1 135.0804 -3.79
141.0698 C11H9+ 1 141.0699 -0.24
142.0775 C11H10+ 1 142.0777 -1.61
143.0493 C10H7O+ 1 143.0491 1.36
143.0854 C11H11+ 1 143.0855 -0.94
144.057 C10H8O+ 1 144.057 0.52
145.0648 C10H9O+ 1 145.0648 0.11
145.1008 C11H13+ 1 145.1012 -2.26
147.0806 C10H11O+ 1 147.0804 1.19
152.062 C12H8+ 1 152.0621 -0.23
153.0699 C12H9+ 1 153.0699 -0.01
154.0776 C12H10+ 1 154.0777 -0.58
155.0851 C12H11+ 1 155.0855 -3.02
157.0651 C11H9O+ 1 157.0648 1.78
158.0724 C11H10O+ 1 158.0726 -1.59
159.0804 C11H11O+ 1 159.0804 -0.4
159.1168 C12H15+ 1 159.1168 -0.17
165.0699 C13H9+ 1 165.0699 -0.06
166.0777 C13H10+ 1 166.0777 -0.23
167.0856 C13H11+ 1 167.0855 0.16
169.1011 C13H13+ 1 169.1012 -0.26
178.0777 C14H10+ 1 178.0777 0.05
179.0857 C14H11+ 1 179.0855 1.09
180.0932 C14H12+ 1 180.0934 -0.85
181.1011 C14H13+ 1 181.1012 -0.49
189.0697 C15H9+ 1 189.0699 -0.89
190.0776 C15H10+ 1 190.0777 -0.3
191.0854 C15H11+ 1 191.0855 -0.52
192.0932 C15H12+ 1 192.0934 -0.65
193.1013 C15H13+ 1 193.1012 0.4
194.0727 C14H10O+ 1 194.0726 0.47
195.0804 C14H11O+ 1 195.0804 -0.14
195.1166 C15H15+ 1 195.1168 -1.2
202.0778 C16H10+ 1 202.0777 0.29
203.0855 C16H11+ 1 203.0855 0.01
204.0934 C16H12+ 1 204.0934 0.19
205.1013 C16H13+ 1 205.1012 0.81
206.1088 C16H14+ 1 206.109 -0.8
207.1171 C16H15+ 1 207.1168 1.52
208.0878 C15H12O+ 1 208.0883 -2.46
209.0962 C15H13O+ 1 209.0961 0.28
215.0847 C17H11+ 1 215.0855 -3.66
216.093 C17H12+ 1 216.0934 -1.56
217.1011 C17H13+ 1 217.1012 -0.19
218.109 C17H14+ 1 218.109 0.04
219.1169 C17H15+ 1 219.1168 0.21
221.0961 C16H13O+ 1 221.0961 0.1
223.1121 C16H15O+ 1 223.1117 1.52
231.116 C18H15+ 1 231.1168 -3.72
232.1243 C18H16+ 1 232.1247 -1.51
235.1116 C17H15O+ 1 235.1117 -0.67
236.1194 C17H16O+ 1 236.1196 -0.9
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
50.015 18289.4 1
53.0386 1145461 89
55.0179 55947.9 4
55.0543 30023.3 2
57.0335 1713947.1 133
65.0385 113747.8 8
67.0542 13389.6 1
69.0335 115244.8 8
69.0699 16193.4 1
72.0807 32840.5 2
77.0385 514619.8 40
79.0542 242528.4 18
81.0335 105598 8
81.0699 37127.8 2
91.0542 5645543.5 439
94.0413 109609.5 8
95.0491 3260767 253
103.0543 229309.4 17
105.0336 12835649 999
105.0698 1543329.9 120
107.0491 105984.7 8
109.0649 34826.5 2
115.0542 767620.5 59
116.0621 36274.6 2
117.0699 2287261.2 178
119.0855 15650.2 1
128.0621 372959.2 29
129.0698 772675.3 60
130.0779 59586.5 4
131.0491 62747 4
131.0856 210788.8 16
135.0799 20225.8 1
141.0698 220396.3 17
142.0775 18379 1
143.0493 20295 1
143.0854 74719.8 5
144.057 28501.1 2
145.0648 262696.6 20
145.1008 22864.3 1
147.0806 55295.9 4
152.062 147941 11
153.0699 40942.6 3
154.0776 104876.4 8
155.0851 14165.9 1
157.0651 19147.8 1
158.0724 71393.6 5
159.0804 58240.5 4
159.1168 30085.3 2
165.0699 252984.6 19
166.0777 134839.5 10
167.0856 777443.1 60
169.1011 27378.6 2
178.0777 257751.1 20
179.0857 132832.8 10
180.0932 22464.5 1
181.1011 38609 3
189.0697 44813.1 3
190.0776 131922.2 10
191.0854 247784.6 19
192.0932 40376 3
193.1013 36937.7 2
194.0727 441977.7 34
195.0804 31262.6 2
195.1166 53398.5 4
202.0778 179767.1 13
203.0855 808192.1 62
204.0934 1722302.4 134
205.1013 146297.1 11
206.1088 25747.4 2
207.1171 14670.1 1
208.0878 25034 1
209.0962 14293.5 1
215.0847 22478.6 1
216.093 21801.4 1
217.1011 605804.5 47
218.109 376177.7 29
219.1169 170346.2 13
221.0961 68389.5 5
223.1121 14628.1 1
231.116 19093.2 1
232.1243 47934.3 3
235.1116 16646.1 1
236.1194 20672.8 1
//
