ACCESSION: MSBNK-LCSB-LU079606
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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5817
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5813
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 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$CHROMATOGRAPHY: RETENTION_TIME 11.129 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 14783964.125
MS$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$SPLASH: splash10-0006-0900000000-de7f44010af75c507026
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.34
58.0651 C3H8N+ 1 58.0651 0.2
139.0545 C11H7+ 1 139.0542 1.94
141.0697 C11H9+ 1 141.0699 -1.3
152.062 C12H8+ 1 152.0621 -0.24
153.0699 C12H9+ 1 153.0699 0.37
163.0536 C13H7+ 1 163.0542 -3.54
165.0699 C13H9+ 1 165.0699 0.04
166.0778 C13H10+ 1 166.0777 0.61
167.0856 C13H11+ 1 167.0855 0.26
176.0619 C14H8+ 1 176.0621 -0.67
177.0698 C14H9+ 1 177.0699 -0.56
178.0777 C14H10+ 1 178.0777 0.15
179.0855 C14H11+ 1 179.0855 -0.26
181.0649 C13H9O+ 1 181.0648 0.58
187.0544 C15H7+ 1 187.0542 0.7
189.07 C15H9+ 1 189.0699 0.49
190.0777 C15H10+ 1 190.0777 -0.21
191.0853 C15H11+ 1 191.0855 -1.31
194.0729 C14H10O+ 1 194.0726 1.26
195.0805 C14H11O+ 1 195.0804 0.26
200.062 C16H8+ 1 200.0621 -0.2
201.0697 C16H9+ 1 201.0699 -0.71
202.0776 C16H10+ 1 202.0777 -0.45
204.0573 C15H8O+ 1 204.057 1.45
205.0647 C15H9O+ 1 205.0648 -0.32
207.0806 C15H11O+ 1 207.0804 0.7
218.0725 C16H10O+ 1 218.0726 -0.37
219.0803 C16H11O+ 1 219.0804 -0.61
221.0593 C15H9O2+ 1 221.0597 -1.82
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0179 9886 1
58.0651 7602 1
139.0545 7358.2 1
141.0697 21403.6 4
152.062 179902.6 35
153.0699 16066.9 3
163.0536 19798.2 3
165.0699 619973.5 120
166.0778 18350.3 3
167.0856 14647.5 2
176.0619 111639.8 21
177.0698 36307.6 7
178.0777 83821.8 16
179.0855 57958.2 11
181.0649 7117.4 1
187.0544 9744.6 1
189.07 4277699 834
190.0777 5085109.5 991
191.0853 5123495.5 999
194.0729 6759.4 1
195.0805 14591 2
200.062 217704.5 42
201.0697 174934.5 34
202.0776 80859.5 15
204.0573 5275.5 1
205.0647 151751.1 29
207.0806 9151.8 1
218.0725 168140.3 32
219.0803 355827.7 69
221.0593 6542.7 1
//
