ACCESSION: MSBNK-LCSB-LU048402
RECORD_TITLE: PharmaGSID_48505; LC-ESI-QFT; MS2; CE: 30; 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 9252
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9247
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.626 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 354.0752
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5216926.25
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: splash10-0udi-0009000000-4c0c333e11c87cbaf463
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.0711 C13H9+ 1 165.0699 7.42
184.0744 C10H8N4+ 4 184.0743 0.13
195.0663 C11H7N4+ 4 195.0665 -1.14
196.0743 C11H8N4+ 4 196.0743 -0.41
225.0644 C11H7N5O+ 3 225.0645 -0.35
228.0642 C8H11ClN5O+ 3 228.0647 -2.17
242.0673 C11H8N5O2+ 2 242.0673 0.12
261.1131 C16H13N4+ 1 261.1135 -1.28
273.1135 C17H13N4+ 1 273.1135 0.12
278.0781 C15H10N4O2+ 2 278.0798 -6.04
289.1086 C17H13N4O+ 1 289.1084 0.62
307.0746 C17H12ClN4+ 1 307.0745 0.23
308.0823 C17H13ClN4+ 1 308.0823 0
311.0697 C16H12ClN4O+ 1 311.0694 1
312.0786 C16H13ClN4O+ 1 312.0772 4.48
319.1063 C17H13N5O2+ 1 319.1064 -0.34
323.0695 C17H12ClN4O+ 1 323.0694 0.36
327.0645 C16H12ClN4O2+ 1 327.0643 0.53
337.0728 C17H12ClN5O+ 1 337.0725 0.8
340.0724 C17H13ClN4O2+ 1 340.0722 0.62
354.0753 C17H13ClN5O2+ 1 354.0752 0.24
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
165.0711 6675.6 1
184.0744 4895.7 1
195.0663 9197.8 2
196.0743 40127.9 10
225.0644 4443.4 1
228.0642 24228.1 6
242.0673 52905.9 13
261.1131 7019.8 1
273.1135 9263.1 2
278.0781 3838.7 1
289.1086 18892.1 4
307.0746 39463.4 10
308.0823 139727.1 36
311.0697 43397.2 11
312.0786 4415.9 1
319.1063 19220.3 5
323.0695 10177.4 2
327.0645 41434.9 10
337.0728 7414.6 1
340.0724 302025.4 79
354.0753 3779799.8 999
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