ACCESSION: MSBNK-Eawag-EQ327203
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3272

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$EXACT_MASS: 312.18378
CH$SMILES: C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
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 135526-78-2
CH$LINK: KEGG D00471
CH$LINK: PUBCHEM CID:4891
CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4722
CH$LINK: COMPTOX DTXSID9021182

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 313.191
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-0f89-8980000000-5102a741f0625afd5c7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.2
  55.0542 C4H7+ 1 55.0542 0.06
  72.0443 C3H6NO+ 1 72.0444 -1.81
  83.0855 C6H11+ 1 83.0855 -0.68
  105.0698 C8H9+ 1 105.0699 -0.73
  111.0803 C7H11O+ 1 111.0804 -0.82
  117.0698 C9H9+ 1 117.0699 -0.91
  128.062 C10H8+ 1 128.0621 -0.17
  129.0698 C10H9+ 1 129.0699 -0.75
  130.065 C9H8N+ 1 130.0651 -0.74
  131.0729 C9H9N+ 1 131.073 -0.31
  132.0807 C9H10N+ 1 132.0808 -0.42
  144.0808 C10H10N+ 1 144.0808 0.24
  146.0964 C10H12N+ 1 146.0964 -0.18
  158.0964 C11H12N+ 1 158.0964 -0.42
  173.1073 C11H13N2+ 1 173.1073 -0.26
  174.0913 C11H12NO+ 1 174.0913 -0.29
  175.1229 C11H15N2+ 1 175.123 -0.66
  176.1068 C11H14NO+ 1 176.107 -1.25
  185.1075 C12H13N2+ 1 185.1073 1.16
  186.0912 C12H12NO+ 1 186.0913 -0.54
  201.102 C12H13N2O+ 1 201.1022 -1.09
  203.1177 C12H15N2O+ 1 203.1179 -0.98
  254.1535 C17H20NO+ 1 254.1539 -1.81
  256.1695 C17H22NO+ 1 256.1696 -0.51
  285.196 C18H25N2O+ 1 285.1961 -0.46
  313.1914 C19H25N2O2+ 1 313.1911 1.07
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  53.0386 275716.8 1
  55.0542 2376881.8 9
  72.0443 3715734.2 14
  83.0855 252489360 999
  105.0698 999804.4 3
  111.0803 1776338.5 7
  117.0698 1484101.4 5
  128.062 392106.9 1
  129.0698 9532186 37
  130.065 2132372 8
  131.0729 789839.2 3
  132.0807 60083568 237
  144.0808 4819958 19
  146.0964 33247328 131
  158.0964 8799536 34
  173.1073 2291354 9
  174.0913 113625512 449
  175.1229 24412366 96
  176.1068 724654.8 2
  185.1075 1273393.5 5
  186.0912 350434.1 1
  201.102 314596.7 1
  203.1177 237329184 939
  254.1535 379657.1 1
  256.1695 8662378 34
  285.196 5574750 22
  313.1914 642041.8 2
//