ACCESSION: MSBNK-LCSB-LU051306
RECORD_TITLE: Methadone; LC-ESI-QFT; MS2; CE: 90; 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 8021
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8016
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 57591206
MS$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$SPLASH: splash10-0a4m-8910000000-f2b2b0246357236bb54b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
53.0386 C4H5+ 1 53.0386 0.51
55.0178 C3H3O+ 1 55.0178 -0.58
55.0542 C4H7+ 1 55.0542 -0.04
57.0335 C3H5O+ 1 57.0335 0.02
65.0385 C5H5+ 1 65.0386 -0.49
67.0543 C5H7+ 1 67.0542 0.55
69.0334 C4H5O+ 1 69.0335 -0.76
72.0807 C4H10N+ 1 72.0808 -0.99
77.0385 C6H5+ 1 77.0386 -0.53
79.0542 C6H7+ 1 79.0542 -0.3
81.0335 C5H5O+ 1 81.0335 0.22
81.07 C6H9+ 1 81.0699 0.96
91.0542 C7H7+ 1 91.0542 0.18
93.07 C7H9+ 1 93.0699 1.29
94.0414 C6H6O+ 1 94.0413 0.66
95.0492 C6H7O+ 1 95.0491 0.1
97.0536 C5H7NO+ 1 97.0522 13.78
103.0543 C8H7+ 1 103.0542 0.36
104.062 C8H8+ 1 104.0621 -0.26
105.0336 C7H5O+ 1 105.0335 0.8
105.0698 C8H9+ 1 105.0699 -0.66
107.0492 C7H7O+ 1 107.0491 0.15
109.065 C7H9O+ 1 109.0648 1.89
115.0542 C9H7+ 1 115.0542 -0.01
116.0621 C9H8+ 1 116.0621 0.35
117.0699 C9H9+ 1 117.0699 -0.14
119.0858 C9H11+ 1 119.0855 2.24
127.0543 C10H7+ 1 127.0542 0.52
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.38
130.0777 C10H10+ 1 130.0777 0.23
131.0492 C9H7O+ 1 131.0491 0.08
131.0856 C10H11+ 1 131.0855 0.6
135.0812 C9H11O+ 1 135.0804 5.7
141.0698 C11H9+ 1 141.0699 -0.35
142.078 C11H10+ 1 142.0777 2.04
143.0491 C10H7O+ 1 143.0491 -0.35
143.0857 C11H11+ 1 143.0855 0.87
144.057 C10H8O+ 1 144.057 0.52
145.0648 C10H9O+ 1 145.0648 0.32
147.0804 C10H11O+ 1 147.0804 0.04
152.0621 C12H8+ 1 152.0621 0.37
153.0697 C12H9+ 1 153.0699 -1.01
154.0776 C12H10+ 1 154.0777 -0.78
155.0859 C12H11+ 1 155.0855 2.3
157.0649 C11H9O+ 1 157.0648 0.71
158.0727 C11H10O+ 1 158.0726 0.73
159.0805 C11H11O+ 1 159.0804 0.36
165.0699 C13H9+ 1 165.0699 0.12
166.0777 C13H10+ 1 166.0777 -0.05
167.0855 C13H11+ 1 167.0855 0.06
178.0777 C14H10+ 1 178.0777 -0.2
179.0856 C14H11+ 1 179.0855 0.67
180.0934 C14H12+ 1 180.0934 0.17
181.101 C14H13+ 1 181.1012 -0.82
189.07 C15H9+ 1 189.0699 0.48
190.0778 C15H10+ 1 190.0777 0.74
191.0855 C15H11+ 1 191.0855 -0.36
192.0935 C15H12+ 1 192.0934 0.78
193.1007 C15H13+ 1 193.1012 -2.29
194.0727 C14H10O+ 1 194.0726 0.31
202.0777 C16H10+ 1 202.0777 0.14
203.0856 C16H11+ 1 203.0855 0.16
204.0934 C16H12+ 1 204.0934 0.26
205.1013 C16H13+ 1 205.1012 0.44
207.0801 C15H11O+ 1 207.0804 -1.46
208.0877 C15H12O+ 1 208.0883 -2.9
215.0855 C17H11+ 1 215.0855 0.03
216.0934 C17H12+ 1 216.0934 0.34
217.1011 C17H13+ 1 217.1012 -0.19
218.109 C17H14+ 1 218.109 -0.24
219.117 C17H15+ 1 219.1168 0.84
221.0961 C16H13O+ 1 221.0961 0.1
231.1167 C18H15+ 1 231.1168 -0.68
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
50.0151 21725.3 3
53.0386 1812883.6 252
55.0178 85784.5 11
55.0542 18464.2 2
57.0335 836787.2 116
65.0385 264489.8 36
67.0543 15031 2
69.0334 88734.9 12
72.0807 23396.4 3
77.0385 786069.7 109
79.0542 419116.5 58
81.0335 183822.9 25
81.07 25571.5 3
91.0542 5590995 778
93.07 10088.4 1
94.0414 193406.2 26
95.0492 5362952.5 746
97.0536 10883.3 1
103.0543 426392 59
104.062 11253.1 1
105.0336 7173376 999
105.0698 1028555.4 143
107.0492 78695.2 10
109.065 42176.4 5
115.0542 1439654.6 200
116.0621 73363.7 10
117.0699 1449750.5 201
119.0858 15469.5 2
127.0543 41445.8 5
128.062 645737.1 89
129.0698 538141.4 74
130.0777 43974 6
131.0492 68058.3 9
131.0856 130029.4 18
135.0812 9806.7 1
141.0698 223356.1 31
142.078 26505 3
143.0491 14392.6 2
143.0857 29823.1 4
144.057 34007 4
145.0648 182642.5 25
147.0804 19411.9 2
152.0621 334244.7 46
153.0697 79997.4 11
154.0776 59021.2 8
155.0859 14404.3 2
157.0649 25063.6 3
158.0727 42643.7 5
159.0805 21943.1 3
165.0699 639139.1 89
166.0777 220284.3 30
167.0855 413819.1 57
178.0777 327000.3 45
179.0856 91269.8 12
180.0934 27953.2 3
181.101 20355.3 2
189.07 108724.9 15
190.0778 118167.2 16
191.0855 197447.1 27
192.0935 33316.3 4
193.1007 18437.4 2
194.0727 506370.5 70
202.0777 516454.2 71
203.0856 1068373.8 148
204.0934 1079910.4 150
205.1013 30478 4
207.0801 22431.1 3
208.0877 11010.3 1
215.0855 89372.3 12
216.0934 58441.4 8
217.1011 510834.4 71
218.109 67677.4 9
219.117 17286.6 2
221.0961 31480.3 4
231.1167 10920.2 1
//
