ACCESSION: MSBNK-LCSB-LU016406
RECORD_TITLE: Praziquantel; 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 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 8927
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8925
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 11727729.1875
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$SPLASH: splash10-0a59-9800000000-b45bc740513d0b23fab1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.32
  53.0386 C4H5+ 1 53.0386 0.66
  53.9975 C2NO+ 1 53.9974 0.82
  54.0339 C3H4N+ 1 54.0338 0.88
  55.0543 C4H7+ 1 55.0542 0.58
  56.0495 C3H6N+ 1 56.0495 0.52
  58.0286 C2H4NO+ 1 58.0287 -2.28
  72.0443 C3H6NO+ 1 72.0444 -0.98
  79.0542 C6H7+ 1 79.0542 -0.45
  81.0697 C6H9+ 1 81.0699 -1.69
  83.0855 C6H11+ 1 83.0855 -0.6
  91.0542 C7H7+ 1 91.0542 -0.16
  103.0542 C8H7+ 1 103.0542 -0.01
  105.0699 C8H9+ 1 105.0699 0.22
  115.0542 C9H7+ 1 115.0542 -0.11
  116.0621 C9H8+ 1 116.0621 0.26
  117.0573 C8H7N+ 1 117.0573 -0.21
  117.0698 C9H9+ 1 117.0699 -0.3
  118.0651 C8H8N+ 1 118.0651 -0.1
  119.0854 C9H11+ 1 119.0855 -0.73
  128.062 C10H8+ 1 128.0621 -0.13
  129.0698 C10H9+ 1 129.0699 -0.34
  130.0651 C9H8N+ 1 130.0651 -0.06
  131.073 C9H9N+ 1 131.073 0.32
  131.0854 C10H11+ 1 131.0855 -0.98
  132.0807 C9H10N+ 1 132.0808 -0.35
  143.0728 C10H9N+ 1 143.073 -0.95
  144.0807 C10H10N+ 1 144.0808 -0.18
  145.0648 C10H9O+ 1 145.0648 -0.12
  145.0886 C10H11N+ 1 145.0886 -0.27
  146.0964 C10H12N+ 1 146.0964 -0.35
  155.0603 C10H7N2+ 1 155.0604 -0.24
  156.0809 C11H10N+ 1 156.0808 0.65
  158.0963 C11H12N+ 1 158.0964 -0.67
  171.0916 C11H11N2+ 1 171.0917 -0.71
  174.0913 C11H12NO+ 1 174.0913 -0.08
  185.1072 C12H13N2+ 1 185.1073 -0.58
  203.1177 C12H15N2O+ 1 203.1179 -0.7
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  53.0023 51253.5 15
  53.0386 78702.2 23
  53.9975 8170.9 2
  54.0339 26917.9 8
  55.0543 3277893 999
  56.0495 4185.8 1
  58.0286 6367.8 1
  72.0443 162388.7 49
  79.0542 12957.3 3
  81.0697 8671.9 2
  83.0855 1168298.1 356
  91.0542 60307.3 18
  103.0542 50059.3 15
  105.0699 171801 52
  115.0542 133530.8 40
  116.0621 11030 3
  117.0573 108686.8 33
  117.0698 257699.1 78
  118.0651 10252.8 3
  119.0854 20330.8 6
  128.062 221403.6 67
  129.0698 568289.6 173
  130.0651 219106.3 66
  131.073 140376.2 42
  131.0854 8944 2
  132.0807 1358545.2 414
  143.0728 24200.3 7
  144.0807 141907.8 43
  145.0648 24785.1 7
  145.0886 180140.9 54
  146.0964 354357.1 107
  155.0603 33362.3 10
  156.0809 9235.2 2
  158.0963 40552.2 12
  171.0916 3730.6 1
  174.0913 348603 106
  185.1072 6915.3 2
  203.1177 3927.5 1
//