ACCESSION: MSBNK-LCSB-LU051302
RECORD_TITLE: Methadone; LC-ESI-QFT; MS2; CE: 30; 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 8112
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8110
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 68303675.5625
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$SPLASH: splash10-014i-1390000000-ede68ccd0985ecf96580
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 -0.45
  77.0385 C6H5+ 1 77.0386 -1.62
  91.0542 C7H7+ 1 91.0542 -0.82
  95.0491 C6H7O+ 1 95.0491 0.02
  105.0334 C7H5O+ 1 105.0335 -0.43
  105.0698 C8H9+ 1 105.0699 -0.95
  117.0697 C9H9+ 1 117.0699 -1.44
  119.0855 C9H11+ 1 119.0855 -0.39
  129.0696 C10H9+ 1 129.0699 -2.04
  131.0853 C10H11+ 1 131.0855 -1.38
  135.0803 C9H11O+ 1 135.0804 -0.97
  143.0856 C11H11+ 1 143.0855 0.55
  145.0651 C10H9O+ 1 145.0648 2.11
  145.101 C11H13+ 1 145.1012 -1.1
  147.0801 C10H11O+ 1 147.0804 -2.24
  155.0853 C12H11+ 1 155.0855 -1.25
  159.0803 C11H11O+ 1 159.0804 -0.69
  159.1167 C12H15+ 1 159.1168 -0.55
  161.096 C11H13O+ 1 161.0961 -0.74
  169.101 C13H13+ 1 169.1012 -0.89
  183.0802 C13H11O+ 1 183.0804 -1.4
  187.1117 C13H15O+ 1 187.1117 -0.48
  191.0853 C15H11+ 1 191.0855 -1
  195.1167 C15H15+ 1 195.1168 -0.42
  205.1011 C16H13+ 1 205.1012 -0.61
  207.1169 C16H15+ 1 207.1168 0.26
  218.1091 C17H14+ 1 218.109 0.39
  219.1167 C17H15+ 1 219.1168 -0.42
  221.1326 C17H17+ 1 221.1325 0.68
  223.1116 C16H15O+ 1 223.1117 -0.6
  232.1243 C18H16+ 1 232.1247 -1.38
  236.1197 C17H16O+ 1 236.1196 0.59
  247.148 C19H19+ 1 247.1481 -0.52
  265.1585 C19H21O+ 1 265.1587 -0.73
  310.2164 C21H28NO+ 1 310.2165 -0.38
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  57.0335 2721059.5 118
  77.0385 23829.6 1
  91.0542 550936.8 23
  95.0491 23207.5 1
  105.0334 6174897.5 267
  105.0698 1019847.1 44
  117.0697 164177.5 7
  119.0855 58662.9 2
  129.0696 121536.3 5
  131.0853 82566.1 3
  135.0803 119800.9 5
  143.0856 108501.3 4
  145.0651 48590.2 2
  145.101 39594 1
  147.0801 79556.4 3
  155.0853 38943.5 1
  159.0803 108180.8 4
  159.1167 1090527.6 47
  161.096 67787.2 2
  169.101 122114.1 5
  183.0802 36216 1
  187.1117 905290.7 39
  191.0853 36513.8 1
  195.1167 757146.9 32
  205.1011 156328.7 6
  207.1169 215828.3 9
  218.1091 115216.8 4
  219.1167 1394843 60
  221.1326 57993 2
  223.1116 2762142 119
  232.1243 39504.1 1
  236.1197 36785.5 1
  247.148 1572144 68
  265.1585 23021038 999
  310.2164 673013.4 29
//