ACCESSION: MSBNK-LCSB-LU016402
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 30; 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 164
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8993
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8991
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Praziquantel
CH$NAME: 2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₄N₂O₂
CH$EXACT_MASS: 312.1838
CH$SMILES: O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1
CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
CH$LINK: CAS 57452-31-0
CH$LINK: CHEBI 91583
CH$LINK: KEGG D00471
CH$LINK: PUBCHEM CID:4891
CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4722

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.238 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 313.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15712909.09375
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$SPLASH: splash10-0udi-3190000000-91ee4fe242bdda17d4d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.85
  83.0855 C6H11+ 1 83.0855 -0.41
  111.0804 C7H11O+ 1 111.0804 0.04
  129.0699 C10H9+ 1 129.0699 0.37
  132.0807 C9H10N+ 1 132.0808 -0.35
  144.0809 C10H10N+ 1 144.0808 1.2
  146.0964 C10H12N+ 1 146.0964 -0.03
  158.0966 C11H12N+ 1 158.0964 0.88
  173.1073 C11H13N2+ 1 173.1073 -0.13
  174.0914 C11H12NO+ 1 174.0913 0.27
  175.123 C11H15N2+ 1 175.123 0.17
  201.1024 C12H13N2O+ 1 201.1022 0.68
  203.1178 C12H15N2O+ 1 203.1179 -0.32
  256.1694 C17H22NO+ 1 256.1696 -0.8
  285.1961 C18H25N2O+ 1 285.1961 -0.3
  313.191 C19H25N2O2+ 1 313.1911 -0.24
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0543 239339.8 25
  83.0855 3218423.8 344
  111.0804 176204.2 18
  129.0699 12106.2 1
  132.0807 143186.7 15
  144.0809 14388.8 1
  146.0964 352659.1 37
  158.0966 59878.6 6
  173.1073 11449.1 1
  174.0914 292082 31
  175.123 332226.1 35
  201.1024 20440.3 2
  203.1178 9341259 999
  256.1694 77664.8 8
  285.1961 149479.2 15
  313.191 764187.4 81
//