ACCESSION: MSBNK-LCSB-LU088451
RECORD_TITLE: Ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate; LC-ESI-QFT; MS2; CE: 15; 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 884
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3819
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3816
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CH$NAME: ethyl 5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂O₃
CH$EXACT_MASS: 232.0848
CH$SMILES: CCOC(=O)C1=NN(C(=O)C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
CH$LINK: CAS 89-33-8
CH$LINK: PUBCHEM CID:66636
CH$LINK: INCHIKEY WBFXQKNQVZMOSQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60003

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 15.876 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 331.0612
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0775
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3517913.739746
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$SPLASH: splash10-001i-0090000000-635b4a73dd56bfa707bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.39
  116.0505 C8H6N- 1 116.0506 -0.5
  117.0457 C7H5N2- 1 117.0458 -0.75
  157.0406 C9H5N2O- 1 157.0407 -0.82
  159.0564 C9H7N2O- 1 159.0564 0
  203.0461 C10H7N2O3- 1 203.0462 -0.37
  231.0774 C12H11N2O3- 1 231.0775 -0.35
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.9985 59119.6 23
  116.0505 36498.9 14
  117.0457 31146.8 12
  157.0406 56842.1 22
  159.0564 131712.6 52
  203.0461 19079.1 7
  231.0774 2505908.8 999
//