ACCESSION: MSBNK-LCSB-LU048454
RECORD_TITLE: PharmaGSID_48505; 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 484
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4805
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4803
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: PharmaGSID_48505
CH$NAME: 5-(2-chlorophenyl)-3-methyl-7-nitro-1,2-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₂ClN₅O₂
CH$EXACT_MASS: 353.0680
CH$SMILES: CC1=C2N=C(C3=CC=CC=C3Cl)C3=C(NC2=NN1)C=CC(=C3)[N+]([O-])=O
CH$IUPAC: InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
CH$LINK: CHEMSPIDER 8060589
CH$LINK: INCHIKEY UVLBAPBHAHFJSY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:86287525

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.775 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 352.0607
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 338257.9902344
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$SPLASH: splash10-000l-0090000000-603ea9f2e9981da96638
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  244.0513 C15H6N3O- 4 244.0516 -1.31
  285.0782 C17H9N4O- 1 285.0782 0.16
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  244.0513 3695.9 674
  285.0782 5475.2 999
//