ACCESSION: MSBNK-LCSB-LU079604
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 5853
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5851
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 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 11.124 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 268.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21443523
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$SPLASH: splash10-0006-0930000000-90e2a950192b67f070b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0698 C13H9+ 1 165.0699 -0.74
  167.0854 C13H11+ 1 167.0855 -0.79
  176.0619 C14H8+ 1 176.0621 -0.78
  177.0696 C14H9+ 1 177.0699 -1.36
  179.0853 C14H11+ 1 179.0855 -1.22
  181.1011 C14H13+ 1 181.1012 -0.25
  189.0699 C15H9+ 1 189.0699 -0.01
  190.0778 C15H10+ 1 190.0777 0.42
  191.0853 C15H11+ 1 191.0855 -1
  201.0697 C16H9+ 1 201.0699 -0.86
  202.0772 C16H10+ 1 202.0777 -2.42
  205.0646 C15H9O+ 1 205.0648 -1.15
  205.1011 C16H13+ 1 205.1012 -0.45
  207.0803 C15H11O+ 1 207.0804 -0.65
  209.0956 C15H13O+ 1 209.0961 -2.49
  218.0726 C16H10O+ 1 218.0726 -0.21
  219.0803 C16H11O+ 1 219.0804 -0.82
  237.0908 C16H13O2+ 1 237.091 -0.77
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  165.0698 37426.9 3
  167.0854 13833.4 1
  176.0619 12439.8 1
  177.0696 13790.3 1
  179.0853 67967.5 6
  181.1011 11245.7 1
  189.0699 178527.2 17
  190.0778 727434.1 70
  191.0853 10336313 999
  201.0697 124399.1 12
  202.0772 50452.4 4
  205.0646 87827.3 8
  205.1011 13685.7 1
  207.0803 36139.3 3
  209.0956 18634.7 1
  218.0726 146530.2 14
  219.0803 3691033.5 356
  237.0908 890136.4 86
//