ACCESSION: MSBNK-LCSB-LU079605
RECORD_TITLE: Apomorphine; LC-ESI-QFT; MS2; CE: 75; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5827
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5825
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 75
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$CHROMATOGRAPHY: RETENTION_TIME 11.129 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 23448298.25
MS$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$SPLASH: splash10-0006-0910000000-08961c7910c8bb6618e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.062 C12H8+ 1 152.0621 -0.45
163.0545 C13H7+ 1 163.0542 1.79
165.0699 C13H9+ 1 165.0699 0.23
166.0777 C13H10+ 1 166.0777 -0.12
167.0852 C13H11+ 1 167.0855 -1.84
176.062 C14H8+ 1 176.0621 -0.49
177.0697 C14H9+ 1 177.0699 -1.16
178.0778 C14H10+ 1 178.0777 0.75
179.0854 C14H11+ 1 179.0855 -0.69
189.07 C15H9+ 1 189.0699 0.81
190.0778 C15H10+ 1 190.0777 0.59
191.0854 C15H11+ 1 191.0855 -0.75
200.062 C16H8+ 1 200.0621 -0.13
201.0698 C16H9+ 1 201.0699 -0.4
202.0775 C16H10+ 1 202.0777 -1.13
205.0648 C15H9O+ 1 205.0648 -0.1
207.0807 C15H11O+ 1 207.0804 1.07
218.0726 C16H10O+ 1 218.0726 -0.16
219.0804 C16H11O+ 1 219.0804 -0.34
237.091 C16H13O2+ 1 237.091 0.01
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
152.062 41515.3 3
163.0545 11585.8 1
165.0699 224811.2 21
166.0777 18634.2 1
167.0852 25521.5 2
176.062 37289.8 3
177.0697 33911.6 3
178.0778 29332.1 2
179.0854 80224.1 7
189.07 1311034.9 124
190.0778 3630001.2 344
191.0854 10526064 999
200.062 43981.6 4
201.0698 225679.2 21
202.0775 74105.3 7
205.0648 132598.6 12
207.0807 18096.5 1
218.0726 214693.7 20
219.0804 1187459.6 112
237.091 63566.8 6
//
