ACCESSION: MSBNK-LCSB-LU048452
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 4769
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4767
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.775 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 12724976.22461
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-0019000000-f57f558ae57eaefb9076
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
147.02 C7H3N2O2- 4 147.02 0.2
241.0605 C11H7N5O2- 1 241.0605 -0.15
244.0516 C15H6N3O- 4 244.0516 -0.19
245.0595 C15H7N3O- 3 245.0595 0.07
249.0545 C14H7N3O2- 2 249.0544 0.57
254.0257 C14H7ClN2O- 4 254.0252 1.83
257.0722 C17H9N2O- 2 257.072 0.62
258.0926 C16H10N4- 1 258.0911 6
265.0413 C15H8ClN3- 3 265.0412 0.44
270.0914 C17H10N4- 1 270.0911 1.19
271.0625 C16H7N4O- 2 271.0625 -0.07
273.0542 C16H7N3O2- 2 273.0544 -0.7
273.0785 C16H9N4O- 1 273.0782 1.07
276.0646 C15H8N4O2- 2 276.0653 -2.59
279.0332 C16H8ClN2O- 3 279.0331 0.33
280.0284 C15H7ClN3O- 3 280.0283 0.19
283.0155 C14H6ClN3O2- 2 283.0154 0.51
284.0231 C14H7ClN3O2- 2 284.0232 -0.39
285.0783 C17H9N4O- 1 285.0782 0.48
286.0862 C17H10N4O- 1 286.086 0.76
287.0943 C17H11N4O- 1 287.0938 1.77
288.0783 C17H10N3O2- 1 288.0779 1.64
293.049 C17H10ClN2O- 2 293.0487 1.06
294.0316 C15H7ClN4O- 2 294.0314 0.62
296.0232 C15H7ClN3O2- 2 296.0232 0.03
297.0434 C16H10ClN2O2- 3 297.0436 -0.64
299.0813 C17H9N5O- 1 299.0813 0.18
305.0602 C17H10ClN4- 1 305.0599 0.9
309.0321 C16H8ClN3O2- 2 309.0311 3.34
310.0245 C15H7ClN4O2- 1 310.0263 -5.95
311.0341 C15H8ClN4O2- 1 311.0341 -0.18
315.0758 C17H9N5O2- 1 315.0762 -1.32
316.0838 C17H10N5O2- 1 316.084 -0.49
322.0596 C17H11ClN4O- 1 322.0627 -9.63
323.0465 C17H10ClN3O2- 1 323.0467 -0.75
324.0542 C17H11ClN3O2- 1 324.0545 -0.97
337.0375 C16H8ClN5O2- 1 337.0372 0.87
352.0606 C17H11ClN5O2- 1 352.0607 -0.13
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
147.02 41430.4 7
241.0605 8753.7 1
244.0516 27917.1 4
245.0595 79281.5 13
249.0545 10303 1
254.0257 6447.4 1
257.0722 35038.2 5
258.0926 18831.5 3
265.0413 20845.7 3
270.0914 17510 2
271.0625 10651.7 1
273.0542 6134.3 1
273.0785 7688.1 1
276.0646 19342.2 3
279.0332 76891.4 13
280.0284 7658.4 1
283.0155 7246.2 1
284.0231 69315.1 11
285.0783 127251.9 21
286.0862 41243.5 7
287.0943 12529.8 2
288.0783 22024.3 3
293.049 11289.7 1
294.0316 21151.5 3
296.0232 32911.1 5
297.0434 73902.1 12
299.0813 25914.7 4
305.0602 6038.3 1
309.0321 17556.8 2
310.0245 21314.8 3
311.0341 12523 2
315.0758 27204.2 4
316.0838 62288.6 10
322.0596 41465.4 7
323.0465 8498.6 1
324.0542 33137.2 5
337.0375 18710.5 3
352.0606 5848856.5 999
//
