ACCESSION: MSBNK-LCSB-LU016403
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 45; 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 8977
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8976
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 15736743.15625
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$SPLASH: splash10-0f89-9650000000-1242422a3e30c3b99d86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.19
  53.0386 C4H5+ 1 53.0386 -0.06
  55.0543 C4H7+ 1 55.0542 0.51
  72.0443 C3H6NO+ 1 72.0444 -1.3
  83.0855 C6H11+ 1 83.0855 -0.87
  105.0699 C8H9+ 1 105.0699 0.58
  111.0804 C7H11O+ 1 111.0804 -0.58
  117.0699 C9H9+ 1 117.0699 0.49
  129.0698 C10H9+ 1 129.0699 -0.34
  130.065 C9H8N+ 1 130.0651 -0.88
  131.0729 C9H9N+ 1 131.073 -0.49
  132.0807 C9H10N+ 1 132.0808 -0.23
  144.0807 C10H10N+ 1 144.0808 -0.18
  146.0964 C10H12N+ 1 146.0964 -0.35
  158.0964 C11H12N+ 1 158.0964 -0.38
  173.1073 C11H13N2+ 1 173.1073 -0.4
  174.0913 C11H12NO+ 1 174.0913 -0.17
  175.1229 C11H15N2+ 1 175.123 -0.44
  176.1068 C11H14NO+ 1 176.107 -1.08
  185.1074 C12H13N2+ 1 185.1073 0.16
  186.0913 C12H12NO+ 1 186.0913 -0.36
  201.1023 C12H13N2O+ 1 201.1022 0.15
  203.1178 C12H15N2O+ 1 203.1179 -0.47
  254.154 C17H20NO+ 1 254.1539 0.23
  256.1694 C17H22NO+ 1 256.1696 -0.56
  285.1961 C18H25N2O+ 1 285.1961 -0.19
  313.1913 C19H25N2O2+ 1 313.1911 0.93
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  53.0022 7264 1
  53.0386 29438.1 5
  55.0543 1135306.6 200
  72.0443 73880.5 13
  83.0855 5670721 999
  105.0699 15162.7 2
  111.0804 57825.9 10
  117.0699 22664.2 3
  129.0698 145454.3 25
  130.065 37686.8 6
  131.0729 10061.6 1
  132.0807 1120887.9 197
  144.0807 79301 13
  146.0964 627460.1 110
  158.0964 184277.9 32
  173.1073 27201 4
  174.0913 2005109.9 353
  175.1229 434439.9 76
  176.1068 9777.9 1
  185.1074 23948 4
  186.0913 9374.2 1
  201.1023 13376.8 2
  203.1178 4060995.2 715
  254.154 7114.2 1
  256.1694 130183.8 22
  285.1961 73503.6 12
  313.1913 8846.4 1
//