ACCESSION: MSBNK-LCSB-LU016404
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 60; 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 8954
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8953
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 16299858
MS$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$SPLASH: splash10-001i-9700000000-a06e10a93187e2adde41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.69
53.0386 C4H5+ 1 53.0386 1.23
54.0339 C3H4N+ 1 54.0338 1.58
55.0543 C4H7+ 1 55.0542 0.99
56.0495 C3H6N+ 1 56.0495 -0.16
72.0444 C3H6NO+ 1 72.0444 -0.45
83.0855 C6H11+ 1 83.0855 -0.32
105.0699 C8H9+ 1 105.0699 0.44
111.0805 C7H11O+ 1 111.0804 0.65
115.0544 C9H7+ 1 115.0542 1.15
117.0573 C8H7N+ 1 117.0573 -0.08
117.0699 C9H9+ 1 117.0699 0.03
118.0651 C8H8N+ 1 118.0651 -0.56
119.0853 C9H11+ 1 119.0855 -1.76
128.062 C10H8+ 1 128.0621 -0.01
129.0699 C10H9+ 1 129.0699 0.13
130.0652 C9H8N+ 1 130.0651 0.41
131.0731 C9H9N+ 1 131.073 0.79
132.0808 C9H10N+ 1 132.0808 0.11
143.0728 C10H9N+ 1 143.073 -0.84
144.0808 C10H10N+ 1 144.0808 0.35
145.0886 C10H11N+ 1 145.0886 0.16
146.0964 C10H12N+ 1 146.0964 0.07
156.0806 C11H10N+ 1 156.0808 -0.82
158.0965 C11H12N+ 1 158.0964 0.39
173.1074 C11H13N2+ 1 173.1073 0.66
174.0914 C11H12NO+ 1 174.0913 0.18
175.1229 C11H15N2+ 1 175.123 -0.36
185.1074 C12H13N2+ 1 185.1073 0.24
186.0914 C12H12NO+ 1 186.0913 0.29
203.1179 C12H15N2O+ 1 203.1179 0.13
256.1694 C17H22NO+ 1 256.1696 -0.56
285.1961 C18H25N2O+ 1 285.1961 -0.3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0023 14545.4 3
53.0386 54290.6 11
54.0339 9549.1 2
55.0543 2462701.5 528
56.0495 4897.3 1
72.0444 226975 48
83.0855 4652948 999
105.0699 36752.1 7
111.0805 4878.9 1
115.0544 11436.9 2
117.0573 9779 2
117.0699 108806.8 23
118.0651 8007.4 1
119.0853 7829.6 1
128.062 37313.5 8
129.0699 423783.4 90
130.0652 77695.4 16
131.0731 54795 11
132.0808 1840555.1 395
143.0728 8762.3 1
144.0808 148026.9 31
145.0886 36420.2 7
146.0964 753363.8 161
156.0806 7383.1 1
158.0965 187415.1 40
173.1074 26566.2 5
174.0914 2410957.2 517
175.1229 100835.2 21
185.1074 38891.8 8
186.0914 11843 2
203.1179 675702.1 145
256.1694 48503.7 10
285.1961 10051.6 2
//
