ACCESSION: MSBNK-LCSB-LU048453
RECORD_TITLE: PharmaGSID_48505; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14957042.64844
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: splash10-0uds-0093000000-3c3cb80bc2f112d180bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0146 C3HN2- 1 65.0145 0.67
65.9985 C3NO- 2 65.9985 -0.53
120.009 C6H2NO2- 4 120.0091 -0.44
143.0251 C8H3N2O- 4 143.0251 -0.15
147.02 C7H3N2O2- 4 147.02 -0.01
157.0531 C10H7NO- 3 157.0533 -1.47
165.0457 C11H5N2- 3 165.0458 -1.03
189.046 C13H5N2- 3 189.0458 0.7
211.0624 C11H7N4O- 3 211.0625 -0.74
212.0464 C11H6N3O2- 3 212.0466 -0.63
213.0546 C11H7N3O2- 2 213.0544 0.96
215.0616 C15H7N2- 1 215.0615 0.81
216.0567 C14H6N3- 4 216.0567 -0.09
217.0408 C14H5N2O- 4 217.0407 0.09
219.056 C14H7N2O- 4 219.0564 -1.77
221.0356 C13H5N2O2- 4 221.0357 -0.04
226.0373 C10H4N5O2- 2 226.037 1.13
228.0562 C15H6N3- 4 228.0567 -2.18
229.0645 C15H7N3- 2 229.0645 -0.03
229.0767 C16H9N2- 1 229.0771 -2.04
232.0515 C14H6N3O- 4 232.0516 -0.5
240.0527 C11H6N5O2- 2 240.0527 0.16
241.0605 C11H7N5O2- 1 241.0605 -0.09
241.0767 C17H9N2- 1 241.0771 -1.59
242.0718 C16H8N3- 2 242.0724 -2.45
243.056 C16H7N2O- 4 243.0564 -1.53
244.0515 C15H6N3O- 4 244.0516 -0.5
245.0594 C15H7N3O- 3 245.0595 -0.3
249.0545 C14H7N3O2- 2 249.0544 0.38
252.0219 C15H7ClNO- 3 252.0222 -1.15
253.0176 C14H6ClN2O- 4 253.0174 0.75
254.0251 C14H7ClN2O- 4 254.0252 -0.57
256.064 C17H8N2O- 4 256.0642 -0.99
257.0718 C17H9N2O- 2 257.072 -0.8
257.0838 C16H9N4- 1 257.0833 1.92
258.092 C16H10N4- 1 258.0911 3.52
261.067 C16H9N2O2- 2 261.067 0.21
265.0413 C15H8ClN3- 3 265.0412 0.32
266.0252 C15H7ClN2O- 3 266.0252 -0.28
269.0832 C17H9N4- 1 269.0833 -0.12
270.0674 C17H8N3O- 2 270.0673 0.42
270.0913 C17H10N4- 1 270.0911 0.63
271.0285 C14H8ClN2O2- 3 271.028 1.77
271.0625 C16H7N4O- 2 271.0625 -0.07
273.0541 C16H7N3O2- 2 273.0544 -1.03
273.0786 C16H9N4O- 1 273.0782 1.52
275.0414 C17H8ClN2- 2 275.0381 11.92
276.0649 C15H8N4O2- 2 276.0653 -1.26
279.033 C16H8ClN2O- 3 279.0331 -0.22
280.028 C15H7ClN3O- 3 280.0283 -1.23
283.015 C14H6ClN3O2- 2 283.0154 -1.32
284.0233 C14H7ClN3O2- 2 284.0232 0.14
285.0781 C17H9N4O- 1 285.0782 -0.16
286.0854 C17H10N4O- 1 286.086 -2.02
287.0938 C17H11N4O- 1 287.0938 -0.25
288.0778 C17H10N3O2- 1 288.0779 -0.27
293.0488 C17H10ClN2O- 2 293.0487 0.43
294.0317 C15H7ClN4O- 2 294.0314 0.93
296.0231 C15H7ClN3O2- 2 296.0232 -0.59
297.0436 C16H10ClN2O2- 3 297.0436 -0.02
299.0813 C17H9N5O- 1 299.0813 0.08
305.0598 C17H10ClN4- 1 305.0599 -0.5
306.0671 C17H11ClN4- 1 306.0678 -2.23
309.0309 C16H8ClN3O2- 2 309.0311 -0.41
310.0249 C15H7ClN4O2- 1 310.0263 -4.47
311.0335 C15H8ClN4O2- 1 311.0341 -1.95
315.0764 C17H9N5O2- 1 315.0762 0.62
316.0841 C17H10N5O2- 1 316.084 0.19
321.0536 C17H10ClN4O- 1 321.0549 -3.83
322.0386 C17H9ClN3O2- 1 322.0389 -0.71
322.0594 C17H11ClN4O- 1 322.0627 -10.11
323.0469 C17H10ClN3O2- 1 323.0467 0.58
324.0541 C17H11ClN3O2- 1 324.0545 -1.25
337.0367 C16H8ClN5O2- 1 337.0372 -1.49
352.0605 C17H11ClN5O2- 1 352.0607 -0.39
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
65.0146 2872 5
65.9985 2734.5 4
120.009 3798.9 6
143.0251 8168.2 14
147.02 74063.7 129
157.0531 4795.2 8
165.0457 5833.7 10
189.046 2912 5
211.0624 13334.1 23
212.0464 8162.8 14
213.0546 4804.4 8
215.0616 6613.5 11
216.0567 18586.2 32
217.0408 3241.1 5
219.056 26753.1 46
221.0356 8602.9 15
226.0373 24859.4 43
228.0562 7449.4 13
229.0645 25777.3 45
229.0767 4100.5 7
232.0515 5999.9 10
240.0527 20350.4 35
241.0605 22765.9 39
241.0767 9859.2 17
242.0718 4909 8
243.056 23997.2 41
244.0515 127022.6 222
245.0594 58560.3 102
249.0545 33282.2 58
252.0219 8828.7 15
253.0176 29301.9 51
254.0251 22409.8 39
256.064 7959.5 13
257.0718 91037.1 159
257.0838 5001.6 8
258.092 35447.4 61
261.067 11362 19
265.0413 23166.7 40
266.0252 3162.7 5
269.0832 11216.7 19
270.0674 13657.8 23
270.0913 18494.2 32
271.0285 15626.1 27
271.0625 28777.1 50
273.0541 7348.2 12
273.0786 20404.5 35
275.0414 2538.8 4
276.0649 16051.9 28
279.033 179219.6 313
280.028 47407.1 82
283.015 24962.2 43
284.0233 58310 101
285.0781 405119.8 708
286.0854 26305.8 45
287.0938 65443.5 114
288.0778 8204 14
293.0488 23338.8 40
294.0317 9085.1 15
296.0231 97898.8 171
297.0436 69313.2 121
299.0813 22756.7 39
305.0598 8258 14
306.0671 4813.9 8
309.0309 14192 24
310.0249 26835.9 46
311.0335 3112 5
315.0764 26508.7 46
316.0841 18344 32
321.0536 3782.8 6
322.0386 10094 17
322.0594 18374.9 32
323.0469 2616.5 4
324.0541 7548.4 13
337.0367 13258.4 23
352.0605 571334.1 999
//
