ACCESSION: MSBNK-LCSB-LU079654
RECORD_TITLE: Apomorphine; 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 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 2770
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2767
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 4494412.667725
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$SPLASH: splash10-00di-0290000000-387bfc29f1617450e0f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0298 C4H4NO- 1 82.0298 -0.5
  107.0377 C6H5NO- 1 107.0377 0.13
  122.0249 C6H4NO2- 1 122.0248 0.83
  167.0867 C13H11- 1 167.0866 0.46
  179.0867 C14H11- 1 179.0866 0.46
  195.0815 C14H11O- 1 195.0815 -0.07
  208.0526 C14H8O2- 1 208.053 -1.62
  222.0687 C15H10O2- 1 222.0686 0.34
  223.0765 C15H11O2- 1 223.0765 0.01
  224.0839 C15H12O2- 1 224.0843 -1.82
  235.0761 C16H11O2- 1 235.0765 -1.46
  236.0715 C15H10NO2- 1 236.0717 -0.91
  248.0714 C16H10NO2- 1 248.0717 -1.15
  249.079 C16H11NO2- 1 249.0795 -2.06
  250.0873 C16H12NO2- 1 250.0874 -0.15
  264.102 C17H14NO2- 1 264.103 -3.78
  266.1186 C17H16NO2- 1 266.1187 -0.06
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  82.0298 9916.5 23
  107.0377 151142.2 362
  122.0249 3063.6 7
  167.0867 5867.9 14
  179.0867 5545.8 13
  195.0815 4850.5 11
  208.0526 4280.2 10
  222.0687 61965.6 148
  223.0765 417063.3 999
  224.0839 2276.7 5
  235.0761 3556.5 8
  236.0715 3429.2 8
  248.0714 14648.7 35
  249.079 7066.7 16
  250.0873 29501.1 70
  264.102 4908.7 11
  266.1186 109537.8 262
//