ACCESSION: MSBNK-LCSB-LU016405
RECORD_TITLE: Praziquantel; 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 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 8934
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8932
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 11569614.625
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$SPLASH: splash10-053r-9700000000-aae9c25ff8c86ad1124d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.89
  53.0386 C4H5+ 1 53.0386 0.37
  53.9975 C2NO+ 1 53.9974 0.61
  54.0338 C3H4N+ 1 54.0338 -0.11
  55.0543 C4H7+ 1 55.0542 0.44
  56.0496 C3H6N+ 1 56.0495 2.56
  67.0541 C5H7+ 1 67.0542 -1.87
  72.0443 C3H6NO+ 1 72.0444 -1.41
  79.0541 C6H7+ 1 79.0542 -1.7
  81.0699 C6H9+ 1 81.0699 -0.09
  83.0855 C6H11+ 1 83.0855 -0.87
  91.0542 C7H7+ 1 91.0542 -0.58
  103.0542 C8H7+ 1 103.0542 -0.3
  105.0698 C8H9+ 1 105.0699 -0.36
  115.0542 C9H7+ 1 115.0542 -0.24
  116.062 C9H8+ 1 116.0621 -0.07
  117.0573 C8H7N+ 1 117.0573 -0.01
  117.0698 C9H9+ 1 117.0699 -0.62
  118.065 C8H8N+ 1 118.0651 -0.75
  119.0856 C9H11+ 1 119.0855 0.61
  128.062 C10H8+ 1 128.0621 -0.25
  129.0698 C10H9+ 1 129.0699 -0.46
  130.0651 C9H8N+ 1 130.0651 -0.29
  131.073 C9H9N+ 1 131.073 0.09
  131.0854 C10H11+ 1 131.0855 -1.1
  132.0807 C9H10N+ 1 132.0808 -0.46
  143.0725 C10H9N+ 1 143.073 -3.3
  144.0807 C10H10N+ 1 144.0808 -0.29
  145.065 C10H9O+ 1 145.0648 1.46
  145.0886 C10H11N+ 1 145.0886 -0.27
  146.0963 C10H12N+ 1 146.0964 -0.56
  155.0605 C10H7N2+ 1 155.0604 0.65
  156.0807 C11H10N+ 1 156.0808 -0.23
  158.0963 C11H12N+ 1 158.0964 -0.57
  160.0757 C10H10NO+ 1 160.0757 0.3
  171.091 C11H11N2+ 1 171.0917 -3.83
  173.1074 C11H13N2+ 1 173.1073 0.48
  174.0913 C11H12NO+ 1 174.0913 -0.34
  175.1228 C11H15N2+ 1 175.123 -0.88
  185.1073 C12H13N2+ 1 185.1073 -0.33
  186.0915 C12H12NO+ 1 186.0913 0.87
  203.1179 C12H15N2O+ 1 203.1179 -0.1
  256.1689 C17H22NO+ 1 256.1696 -2.59
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.0022 29703.3 8
  53.0386 81228 23
  53.9975 5479.3 1
  54.0338 24007.7 7
  55.0543 3420040.8 999
  56.0496 4841.4 1
  67.0541 4434.9 1
  72.0443 251437.3 73
  79.0541 4164.6 1
  81.0699 3568.6 1
  83.0855 2762302.5 806
  91.0542 23963.5 6
  103.0542 21412.4 6
  105.0698 79589.2 23
  115.0542 49706.4 14
  116.062 5860.2 1
  117.0573 36827.3 10
  117.0698 217880.6 63
  118.065 8058.9 2
  119.0856 16712.1 4
  128.062 116421.3 34
  129.0698 674503.2 197
  130.0651 143081.1 41
  131.073 128584.7 37
  131.0854 10988.1 3
  132.0807 1793217.8 523
  143.0725 14353.8 4
  144.0807 168813.4 49
  145.065 17886.5 5
  145.0886 145474.7 42
  146.0963 729540.8 213
  155.0605 18849.6 5
  156.0807 7164.8 2
  158.0963 112208.2 32
  160.0757 4566.2 1
  171.091 4258.2 1
  173.1074 11926.4 3
  174.0913 1250422.6 365
  175.1228 11764.3 3
  185.1073 21142 6
  186.0915 6178.3 1
  203.1179 60101.6 17
  256.1689 7088.6 2
//