ACCESSION: MSBNK-LCSB-LU048456
RECORD_TITLE: PharmaGSID_48505; LC-ESI-QFT; MS2; CE: 90; 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 4766
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4764
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 15241478.03906
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$SPLASH: splash10-014l-0590000000-5ef36026672e6029411d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.5
  65.0146 C3HN2- 1 65.0145 0.44
  65.9987 C3NO- 2 65.9985 1.79
  66.0099 C2N3- 1 66.0098 2.2
  88.0193 C6H2N- 1 88.0193 -0.04
  92.014 C5H2NO- 3 92.0142 -2.11
  114.035 C8H4N- 1 114.0349 1.1
  115.0303 C7H3N2- 2 115.0302 1.42
  139.0303 C9H3N2- 2 139.0302 1.23
  140.0508 C10H6N- 1 140.0506 1.77
  142.041 C8H4N3- 3 142.0411 -0.32
  143.025 C8H3N2O- 4 143.0251 -0.58
  147.0201 C7H3N2O2- 4 147.02 0.61
  154.0539 C10H6N2- 2 154.0536 1.68
  155.0378 C10H5NO- 3 155.0377 1.03
  165.0458 C11H5N2- 3 165.0458 -0.2
  170.0362 C9H4N3O- 4 170.036 1.13
  182.0485 C11H6N2O- 4 182.0486 -0.6
  188.0507 C14H6N- 2 188.0506 0.59
  189.0458 C13H5N2- 3 189.0458 0.14
  190.0407 C12H4N3- 4 190.0411 -2.16
  191.0617 C13H7N2- 1 191.0615 1.05
  194.0608 C13H8NO- 3 194.0611 -1.57
  201.0455 C14H5N2- 3 201.0458 -1.37
  202.0538 C14H6N2- 3 202.0536 0.61
  205.0533 C14H7NO- 3 205.0533 0
  213.0419 C10H5N4O2- 3 213.0418 0.33
  214.0656 C16H8N- 2 214.0662 -3.07
  215.0615 C15H7N2- 1 215.0615 -0.05
  216.0567 C14H6N3- 4 216.0567 -0.23
  219.0565 C14H7N2O- 3 219.0564 0.74
  225.0227 C13H6ClN2- 3 225.0225 0.69
  227.0491 C15H5N3- 4 227.0489 1.02
  228.0574 C15H6N3- 4 228.0567 2.77
  228.0697 C16H8N2- 1 228.0693 1.75
  229.0529 C16H7NO- 4 229.0533 -1.89
  229.0651 C15H7N3- 2 229.0645 2.5
  229.0771 C16H9N2- 1 229.0771 -0.05
  230.048 C15H6N2O- 5 230.0486 -2.65
  241.0773 C17H9N2- 1 241.0771 0.81
  244.0516 C15H6N3O- 4 244.0516 -0.06
  249.0222 C15H6ClN2- 2 249.0225 -1.09
  254.06 C16H6N4- 3 254.0598 0.89
  256.0642 C17H8N2O- 4 256.0642 0.08
  257.0711 C15H7N5- 2 257.0707 1.45
  257.0852 C16H9N4- 1 257.0833 7.62
  266.0263 C15H7ClN2O- 3 266.0252 3.97
  285.0784 C17H9N4O- 1 285.0782 0.8
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0036 3322.1 35
  65.0146 2892.3 31
  65.9987 4648 49
  66.0099 6566.7 70
  88.0193 9220.1 99
  92.014 2482.7 26
  114.035 8284.2 88
  115.0303 13678.3 146
  139.0303 6418.6 68
  140.0508 5818.1 62
  142.041 9310.7 99
  143.025 19126.6 205
  147.0201 3131.8 33
  154.0539 2140.9 22
  155.0378 3792.1 40
  165.0458 14313.9 153
  170.0362 7998.2 85
  182.0485 5662.9 60
  188.0507 4944.2 53
  189.0458 35455.5 380
  190.0407 2262.7 24
  191.0617 16222.7 174
  194.0608 2737.3 29
  201.0455 2257.3 24
  202.0538 16226.8 174
  205.0533 1958 21
  213.0419 10168.6 109
  214.0656 2309.4 24
  215.0615 13156.2 141
  216.0567 93029.1 999
  219.0565 8937 95
  225.0227 6168.3 66
  227.0491 3134.5 33
  228.0574 4205.4 45
  228.0697 6875.1 73
  229.0529 5100.8 54
  229.0651 3013.2 32
  229.0771 1924.3 20
  230.048 11848.7 127
  241.0773 2140 22
  244.0516 34335.7 368
  249.0222 14074.5 151
  254.06 4241.9 45
  256.0642 27816.2 298
  257.0711 3307.5 35
  257.0852 2003.8 21
  266.0263 1737.5 18
  285.0784 4093.5 43
//