ACCESSION: MSBNK-LCSB-LU079656
RECORD_TITLE: Apomorphine; 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 796
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2773
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2770
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Apomorphine
CH$NAME: (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₇NO₂
CH$EXACT_MASS: 267.1259
CH$SMILES: CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
CH$IUPAC: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
CH$LINK: CAS 58-00-4
CH$LINK: CHEBI 48538
CH$LINK: KEGG D07460
CH$LINK: PUBCHEM CID:6005
CH$LINK: INCHIKEY VMWNQDUVQKEIOC-CYBMUJFWSA-N
CH$LINK: CHEMSPIDER 5783

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 11.103 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 153.0306
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4645215.344971
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$SPLASH: splash10-0ab9-0960000000-5c3d538bfe45ad4169e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0299 C4H4NO- 1 82.0298 0.25
  107.0377 C6H5NO- 1 107.0377 0.05
  167.0869 C13H11- 1 167.0866 1.74
  177.0715 C14H9- 1 177.071 2.93
  179.0867 C14H11- 1 179.0866 0.54
  195.0814 C14H11O- 1 195.0815 -0.47
  205.0658 C15H9O- 1 205.0659 -0.46
  208.0528 C14H8O2- 1 208.053 -0.89
  209.0608 C14H9O2- 1 209.0608 -0.22
  211.0398 C16H5N- 1 211.0427 -14
  221.0611 C15H9O2- 1 221.0608 1.37
  222.0686 C15H10O2- 1 222.0686 -0.07
  223.0765 C15H11O2- 1 223.0765 0.08
  234.0562 C15H8NO2- 1 234.0561 0.76
  235.0769 C16H11O2- 1 235.0765 1.85
  236.0717 C15H10NO2- 1 236.0717 -0.07
  247.0646 C16H9NO2- 1 247.0639 2.72
  248.0719 C16H10NO2- 1 248.0717 0.82
  249.0785 C16H11NO2- 1 249.0795 -4.26
  250.0873 C16H12NO2- 1 250.0874 -0.39
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  82.0299 3561.9 15
  107.0377 227228 999
  167.0869 5520.4 24
  177.0715 2338.3 10
  179.0867 7530.1 33
  195.0814 3524.8 15
  205.0658 3479.8 15
  208.0528 2128.6 9
  209.0608 3050.3 13
  211.0398 2525.8 11
  221.0611 2322.5 10
  222.0686 46689.9 205
  223.0765 81697.6 359
  234.0562 4490 19
  235.0769 3179.6 13
  236.0717 3109.3 13
  247.0646 4162.2 18
  248.0719 11370 49
  249.0785 1964.4 8
  250.0873 15380.1 67
//