ACCESSION: MSBNK-LCSB-LU048403
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 9243
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9240
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.626 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 3780653.875
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: splash10-0pbc-0039000000-42323af2890eb99f1278
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0524 C3H6N2+ 1 70.0525 -2.24
96.0555 C4H6N3+ 1 96.0556 -1.46
123.0238 C10H3+ 1 123.0229 7.12
125.0151 C7H6Cl+ 2 125.0153 -1.12
154.0524 C10H6N2+ 3 154.0525 -0.84
165.0704 C13H9+ 1 165.0699 2.99
168.0683 C11H8N2+ 3 168.0682 0.48
169.0634 C10H7N3+ 4 169.0634 -0.21
174.023 C11H7Cl+ 2 174.0231 -0.32
183.0665 C10H7N4+ 4 183.0665 -0.05
184.0741 C10H8N4+ 4 184.0743 -1.28
186.0422 C10H6N2O2+ 4 186.0424 -1
190.0649 C14H8N+ 2 190.0651 -1.41
195.0666 C11H7N4+ 4 195.0665 0.19
196.0744 C11H8N4+ 4 196.0743 0.14
198.023 C13H7Cl+ 2 198.0231 -0.24
199.0619 C7H10ClN5+ 4 199.0619 -0.13
200.0577 C10H13ClO2+ 4 200.0599 -10.69
202.018 C12H7ClO+ 3 202.018 -0.09
204.0687 C14H8N2+ 3 204.0682 2.46
204.0785 C15H10N+ 3 204.0808 -11.16
205.0761 C14H9N2+ 1 205.076 0.17
213.034 C13H8ClN+ 3 213.034 0.02
214.0416 C13H9ClN+ 3 214.0418 -0.88
216.0643 C9H13ClN2O2+ 3 216.066 -7.7
217.0751 C15H9N2+ 3 217.076 -4.31
219.0921 C15H11N2+ 1 219.0917 1.91
220.0862 C14H10N3+ 2 220.0869 -3.12
221.0709 C14H9N2O+ 3 221.0709 -0.36
225.0341 C14H8ClN+ 3 225.034 0.4
225.0642 C11H7N5O+ 3 225.0645 -1.36
228.064 C8H11ClN5O+ 3 228.0647 -2.71
229.0592 C10H7N5O2+ 2 229.0594 -0.8
229.073 C16H9N2+ 3 229.076 -13.18
230.0712 C15H8N3+ 4 230.0713 -0.28
231.0791 C15H9N3+ 2 231.0791 -0.19
232.0871 C15H10N3+ 2 232.0869 0.76
238.0291 C14H7ClN2+ 3 238.0292 -0.58
239.037 C14H8ClN2+ 3 239.0371 -0.3
240.0446 C17H6NO+ 3 240.0444 0.81
242.0673 C11H8N5O2+ 2 242.0673 0.05
243.0913 C17H11N2+ 1 243.0917 -1.48
245.1077 C17H13N2+ 1 245.1073 1.44
246.1026 C16H12N3+ 1 246.1026 0.11
253.0523 C15H10ClN2+ 3 253.0527 -1.73
256.0867 C17H10N3+ 2 256.0869 -0.77
258.0896 C16H10N4+ 1 258.09 -1.53
260.1062 C16H12N4+ 1 260.1056 2.04
261.1135 C16H13N4+ 1 261.1135 0.24
264.0324 C15H7ClN3+ 3 264.0323 0.36
265.0521 C16H10ClN2+ 3 265.0527 -2.34
266.0481 C15H9ClN3+ 3 266.048 0.74
267.0559 C15H10ClN3+ 3 267.0558 0.59
271.0973 C17H11N4+ 1 271.0978 -1.95
272.0349 C14H9ClN2O2+ 3 272.0347 0.67
272.1055 C17H12N4+ 1 272.1056 -0.41
273.1134 C17H13N4+ 1 273.1135 -0.44
276.1011 C16H12N4O+ 1 276.1006 1.8
278.0789 C15H10N4O2+ 2 278.0798 -3.19
279.0683 C17H12ClN2+ 2 279.0684 -0.22
281.073 C16H12ClN3+ 2 281.0714 5.58
287.0924 C17H11N4O+ 1 287.0927 -1.22
288.1002 C17H12N4O+ 1 288.1006 -1.25
289.1083 C17H13N4O+ 1 289.1084 -0.44
290.0479 C17H9ClN3+ 2 290.048 -0.18
291.0557 C17H10ClN3+ 2 291.0558 -0.32
292.0633 C17H11ClN3+ 2 292.0636 -1.19
293.0588 C16H10ClN4+ 1 293.0589 -0.17
295.0745 C16H12ClN4+ 1 295.0745 -0.14
299.0452 C15H10ClN3O2+ 2 299.0456 -1.25
304.095 C17H12N4O2+ 1 304.0955 -1.72
307.0744 C17H12ClN4+ 1 307.0745 -0.17
308.0823 C17H13ClN4+ 1 308.0823 -0.2
311.0693 C16H12ClN4O+ 1 311.0694 -0.47
312.0769 C16H13ClN4O+ 1 312.0772 -0.99
313.0616 C16H12ClN3O2+ 2 313.0613 0.94
318.0988 C17H12N5O2+ 1 318.0986 0.66
319.1065 C17H13N5O2+ 1 319.1064 0.33
323.0692 C17H12ClN4O+ 1 323.0694 -0.77
327.0633 C16H12ClN4O2+ 1 327.0643 -3.2
337.0736 C17H12ClN5O+ 1 337.0725 3.42
340.0722 C17H13ClN4O2+ 1 340.0722 -0.01
354.0752 C17H13ClN5O2+ 1 354.0752 -0.11
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
70.0524 5809.8 5
96.0555 3646.3 3
123.0238 6062.9 5
125.0151 7971.9 7
154.0524 3941.4 3
165.0704 3015.2 2
168.0683 4492.8 3
169.0634 4549.2 4
174.023 3274.6 2
183.0665 2926.3 2
184.0741 15392.2 13
186.0422 4807 4
190.0649 3284.9 2
195.0666 74483.5 65
196.0744 140361.2 123
198.023 6443.5 5
199.0619 4345.4 3
200.0577 4039.4 3
202.018 15798.6 13
204.0687 13202 11
204.0785 3000.2 2
205.0761 43720.9 38
213.034 28045.2 24
214.0416 2962 2
216.0643 3769.3 3
217.0751 2485.3 2
219.0921 3541.9 3
220.0862 3430.5 3
221.0709 4498.1 3
225.0341 24694.5 21
225.0642 19207.1 16
228.064 138942.2 122
229.0592 14177 12
229.073 4355.9 3
230.0712 16161.7 14
231.0791 2804.7 2
232.0871 22336.8 19
238.0291 3101.3 2
239.037 53759.3 47
240.0446 20182.9 17
242.0673 45850.3 40
243.0913 3567.1 3
245.1077 21533.5 18
246.1026 21463.8 18
253.0523 3874.9 3
256.0867 28991.6 25
258.0896 7232.3 6
260.1062 2687.5 2
261.1135 96096.1 84
264.0324 3092.5 2
265.0521 4478.8 3
266.0481 17363.1 15
267.0559 4611.4 4
271.0973 13127.8 11
272.0349 3846 3
272.1055 43658 38
273.1134 267302.1 235
276.1011 26663.3 23
278.0789 2617.5 2
279.0683 16887.8 14
281.073 11576.9 10
287.0924 2624 2
288.1002 3592.4 3
289.1083 49083.4 43
290.0479 17825.6 15
291.0557 3837.2 3
292.0633 10720.5 9
293.0588 8117.4 7
295.0745 5526.8 4
299.0452 5852.6 5
304.095 5247.7 4
307.0744 715145.8 629
308.0823 538568.2 473
311.0693 141417.3 124
312.0769 16056.5 14
313.0616 22878.4 20
318.0988 6546.4 5
319.1065 46142 40
323.0692 41583.2 36
327.0633 16336.9 14
337.0736 5038.5 4
340.0722 1135218.9 999
354.0752 666800.7 586
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