ACCESSION: MSBNK-LCSB-LU051304
RECORD_TITLE: Methadone; LC-ESI-QFT; MS2; CE: 60; 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 8067
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8064
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 66141677
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$SPLASH: splash10-0a4i-3910000000-db40fdc46757abd64884
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.36
  55.0542 C4H7+ 1 55.0542 0.24
  57.0335 C3H5O+ 1 57.0335 0.08
  65.0385 C5H5+ 1 65.0386 -1.66
  69.0334 C4H5O+ 1 69.0335 -0.98
  69.0697 C5H9+ 1 69.0699 -2.2
  77.0385 C6H5+ 1 77.0386 -1.42
  79.0541 C6H7+ 1 79.0542 -1.46
  81.0335 C5H5O+ 1 81.0335 -0.16
  91.0542 C7H7+ 1 91.0542 0.1
  94.0412 C6H6O+ 1 94.0413 -0.8
  95.0491 C6H7O+ 1 95.0491 -0.06
  103.0543 C8H7+ 1 103.0542 0.29
  105.0335 C7H5O+ 1 105.0335 0.29
  105.0697 C8H9+ 1 105.0699 -1.39
  107.0491 C7H7O+ 1 107.0491 -0.35
  115.0542 C9H7+ 1 115.0542 -0.41
  116.0621 C9H8+ 1 116.0621 0.28
  117.0699 C9H9+ 1 117.0699 -0.21
  119.0856 C9H11+ 1 119.0855 0.83
  128.062 C10H8+ 1 128.0621 -0.41
  129.0698 C10H9+ 1 129.0699 -0.27
  130.0777 C10H10+ 1 130.0777 0.34
  131.0492 C9H7O+ 1 131.0491 0.78
  131.0855 C10H11+ 1 131.0855 0.01
  135.0804 C9H11O+ 1 135.0804 -0.52
  141.0698 C11H9+ 1 141.0699 -0.35
  143.0855 C11H11+ 1 143.0855 -0.41
  145.0648 C10H9O+ 1 145.0648 0.22
  145.1012 C11H13+ 1 145.1012 0.26
  147.0804 C10H11O+ 1 147.0804 -0.16
  154.0777 C12H10+ 1 154.0777 -0.28
  155.0856 C12H11+ 1 155.0855 0.62
  158.0725 C11H10O+ 1 158.0726 -0.81
  159.0805 C11H11O+ 1 159.0804 0.27
  159.1168 C12H15+ 1 159.1168 -0.17
  165.0696 C13H9+ 1 165.0699 -1.73
  166.0778 C13H10+ 1 166.0777 0.51
  167.0855 C13H11+ 1 167.0855 -0.03
  169.1009 C13H13+ 1 169.1012 -1.43
  178.0777 C14H10+ 1 178.0777 -0.12
  179.0857 C14H11+ 1 179.0855 0.75
  180.0932 C14H12+ 1 180.0934 -0.76
  181.1011 C14H13+ 1 181.1012 -0.32
  187.1119 C13H15O+ 1 187.1117 0.66
  190.0775 C15H10+ 1 190.0777 -1.11
  191.0855 C15H11+ 1 191.0855 0.12
  192.0934 C15H12+ 1 192.0934 0.3
  193.1015 C15H13+ 1 193.1012 1.43
  194.0726 C14H10O+ 1 194.0726 0
  195.0805 C14H11O+ 1 195.0804 0.17
  195.1169 C15H15+ 1 195.1168 0.37
  202.0778 C16H10+ 1 202.0777 0.36
  203.0856 C16H11+ 1 203.0855 0.16
  204.0934 C16H12+ 1 204.0934 0.19
  205.1012 C16H13+ 1 205.1012 0.21
  206.109 C16H14+ 1 206.109 -0.21
  207.1167 C16H15+ 1 207.1168 -0.84
  208.0884 C15H12O+ 1 208.0883 0.77
  209.0964 C15H13O+ 1 209.0961 1.3
  217.1012 C17H13+ 1 217.1012 -0.05
  218.109 C17H14+ 1 218.109 -0.1
  219.1168 C17H15+ 1 219.1168 0
  221.0954 C16H13O+ 1 221.0961 -2.94
  223.1117 C16H15O+ 1 223.1117 -0.33
  224.1199 C16H16O+ 1 224.1196 1.4
  232.1247 C18H16+ 1 232.1247 0.07
  236.1196 C17H16O+ 1 236.1196 0.2
  247.1483 C19H19+ 1 247.1481 0.53
  265.1583 C19H21O+ 1 265.1587 -1.42
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  53.0386 439498.2 25
  55.0542 29281.1 1
  57.0335 2856473.5 162
  65.0385 28968.1 1
  69.0334 111390.3 6
  69.0697 24276.4 1
  77.0385 240718.3 13
  79.0541 102184.9 5
  81.0335 51594.2 2
  91.0542 5067641.5 289
  94.0412 32048.2 1
  95.0491 1295855.6 73
  103.0543 83804.4 4
  105.0335 17509818 999
  105.0697 1846673.8 105
  107.0491 97186.8 5
  115.0542 227557.7 12
  116.0621 22915.7 1
  117.0699 2888541.2 164
  119.0856 48482 2
  128.062 146814 8
  129.0698 830271.6 47
  130.0777 33870.7 1
  131.0492 48320.7 2
  131.0855 291978 16
  135.0804 113966.8 6
  141.0698 162384 9
  143.0855 217648.1 12
  145.0648 381560.9 21
  145.1012 82689.4 4
  147.0804 147616.7 8
  154.0777 89131.2 5
  155.0856 31998.1 1
  158.0725 67721.4 3
  159.0805 154664.3 8
  159.1168 260803.8 14
  165.0696 57759.8 3
  166.0778 64845.7 3
  167.0855 724367.8 41
  169.1009 98725.5 5
  178.0777 178980.5 10
  179.0857 142000.4 8
  180.0932 36753.2 2
  181.1011 25384.2 1
  187.1119 38533.1 2
  190.0775 69859.7 3
  191.0855 250440.2 14
  192.0934 38411.8 2
  193.1015 35443.3 2
  194.0726 284290.3 16
  195.0805 96979.7 5
  195.1169 572013.1 32
  202.0778 43153.7 2
  203.0856 351041 20
  204.0934 1543918.8 88
  205.1012 393952.2 22
  206.109 49141.6 2
  207.1167 33104.7 1
  208.0884 33756.8 1
  209.0964 33507 1
  217.1012 282560.7 16
  218.109 818833.8 46
  219.1168 1097340.6 62
  221.0954 79687.2 4
  223.1117 233706 13
  224.1199 42138.7 2
  232.1247 132598.5 7
  236.1196 141695.3 8
  247.1483 29560.6 1
  265.1583 18761.5 1
//