ACCESSION: MSBNK-LCSB-LU079603
RECORD_TITLE: Apomorphine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 5859
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5857
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 20678590.15625
MS$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$SPLASH: splash10-014u-0390000000-d00c14939a463f4f4a2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -1.31
152.0622 C12H8+ 1 152.0621 0.66
163.0545 C13H7+ 1 163.0542 1.7
165.07 C13H9+ 1 165.0699 0.97
179.0857 C14H11+ 1 179.0855 0.93
189.0695 C15H9+ 1 189.0699 -2.25
190.0776 C15H10+ 1 190.0777 -0.37
191.0855 C15H11+ 1 191.0855 -0.27
201.07 C16H9+ 1 201.0699 0.51
202.0777 C16H10+ 1 202.0777 -0.22
205.0646 C15H9O+ 1 205.0648 -0.91
205.1015 C16H13+ 1 205.1012 1.8
207.0803 C15H11O+ 1 207.0804 -0.85
209.0959 C15H13O+ 1 209.0961 -0.93
218.0727 C16H10O+ 1 218.0726 0.54
219.0804 C16H11O+ 1 219.0804 -0.34
233.0964 C17H13O+ 1 233.0961 1.51
237.0909 C16H13O2+ 1 237.091 -0.31
268.1331 C17H18NO2+ 1 268.1332 -0.38
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
58.065 6880.1 1
152.0622 8236.9 1
163.0545 7168.9 1
165.07 8441.3 1
179.0857 16570.6 2
189.0695 59771.5 8
190.0776 49613.3 7
191.0855 4985934.5 742
201.07 50482.6 7
202.0777 24301.8 3
205.0646 41598.1 6
205.1015 9541.2 1
207.0803 93392 13
209.0959 15421.8 2
218.0727 59406 8
219.0804 6708516 999
233.0964 12836.7 1
237.0909 6080520.5 905
268.1331 89603.2 13
//
