ACCESSION: MSBNK-LCSB-LU048406
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 9149
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9147
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17.626 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 5420239.375
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: splash10-0kbr-0590000000-542f464ee853af056817
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.27
69.0448 C3H5N2+ 1 69.0447 1.63
70.0524 C3H6N2+ 1 70.0525 -1.8
90.0339 C6H4N+ 1 90.0338 0.62
90.0466 C7H6+ 1 90.0464 2.12
91.0418 C6H5N+ 1 91.0417 1.56
95.0492 C6H7O+ 3 95.0491 0.67
103.0417 C7H5N+ 1 103.0417 0.84
104.0496 C7H6N+ 1 104.0495 1.08
105.0449 C6H5N2+ 1 105.0447 1.28
115.0418 C8H5N+ 1 115.0417 0.94
115.0542 C9H7+ 1 115.0542 -0.41
116.0495 C8H6N+ 1 116.0495 0.37
117.0572 C8H7N+ 1 117.0573 -0.57
118.0529 C7H6N2+ 2 118.0525 2.85
123.0242 C10H3+ 1 123.0229 10.28
125.0155 C7H6Cl+ 1 125.0153 2.18
128.0372 C8H4N2+ 2 128.0369 2.61
128.0496 C9H6N+ 1 128.0495 1.04
129.0448 C8H5N2+ 2 129.0447 0.61
130.0523 C8H6N2+ 1 130.0525 -1.73
132.057 C9H8O+ 3 132.057 0.1
139.0543 C11H7+ 1 139.0542 0.27
140.0496 C10H6N+ 1 140.0495 0.74
141.0449 C9H5N2+ 2 141.0447 1.1
141.0575 C10H7N+ 1 141.0573 1.51
142.0526 C9H6N2+ 2 142.0525 0.57
142.0655 C10H8N+ 1 142.0651 2.49
143.0481 C8H5N3+ 3 143.0478 2.21
143.0605 C9H7N2+ 2 143.0604 0.69
152.0371 C10H4N2+ 2 152.0369 1.01
152.0621 C12H8+ 2 152.0621 0.57
153.0702 C12H9+ 1 153.0699 1.79
154.0403 C11H6O+ 3 154.0413 -6.87
154.0656 C11H8N+ 1 154.0651 3.4
155.0604 C10H7N2+ 3 155.0604 0.46
156.0559 C9H6N3+ 3 156.0556 1.58
157.0637 C9H7N3+ 3 157.0634 1.3
163.0543 C13H7+ 2 163.0542 0.55
164.0494 C12H6N+ 2 164.0495 -0.16
165.07 C13H9+ 1 165.0699 0.49
166.0653 C12H8N+ 2 166.0651 1.17
167.0491 C12H7O+ 3 167.0491 -0.34
167.0606 C11H7N2+ 3 167.0604 1.47
167.0732 C12H9N+ 1 167.073 1.45
168.056 C10H6N3+ 3 168.0556 2.13
168.0687 C11H8N2+ 2 168.0682 3.2
169.0649 C12H9O+ 3 169.0648 0.51
170.0602 C11H8NO+ 3 170.06 0.9
170.0717 C10H8N3+ 3 170.0713 2.32
171.0555 C10H7N2O+ 4 171.0553 1.29
174.0233 C11H7Cl+ 2 174.0231 1.35
176.0624 C14H8+ 2 176.0621 2.19
177.0575 C13H7N+ 2 177.0573 0.92
178.0653 C13H8N+ 2 178.0651 0.76
179.0606 C12H7N2+ 3 179.0604 1.12
179.0732 C13H9N+ 1 179.073 1.28
180.0446 C12H6NO+ 3 180.0444 1
180.0553 C11H6N3+ 4 180.0556 -1.82
180.0808 C13H10N+ 1 180.0808 0.36
185.071 C11H9N2O+ 3 185.0709 0.41
186.0233 C12H7Cl+ 2 186.0231 0.95
188.0494 C14H6N+ 2 188.0495 -0.25
189.0699 C15H9+ 1 189.0699 -0.09
190.0652 C14H8N+ 2 190.0651 0.59
191.0608 C13H7N2+ 3 191.0604 2.22
191.073 C14H9N+ 1 191.073 0.05
192.0683 C13H8N2+ 3 192.0682 0.73
192.0795 C14H10N+ 3 192.0808 -6.67
193.0531 C10H10ClN2+ 3 193.0527 1.97
193.075 C13H9N2+ 2 193.076 -5.18
194.0602 C13H8NO+ 3 194.06 1.03
195.0667 C11H7N4+ 4 195.0665 0.81
196.051 C8H9ClN4+ 4 196.051 -0.37
196.0757 C13H10NO+ 3 196.0757 -0.18
198.0232 C13H7Cl+ 2 198.0231 0.53
199.0309 C13H8Cl+ 2 199.0309 0.17
200.0266 C12H7ClN+ 3 200.0262 2.42
200.0621 C10H13ClO2+ 2 200.0599 11.12
201.0345 C12H8ClN+ 3 201.034 2.51
201.0576 C9H12ClNO2+ 2 201.0551 12.47
202.0182 C12H7ClO+ 3 202.018 1.12
202.0528 C14H6N2+ 3 202.0525 1.3
202.0653 C15H8N+ 2 202.0651 0.75
203.0607 C14H7N2+ 3 203.0604 1.39
203.0729 C15H9N+ 1 203.073 -0.12
204.0561 C13H6N3+ 4 204.0556 2.4
204.0685 C14H8N2+ 3 204.0682 1.26
204.0803 C15H10N+ 2 204.0808 -2.42
205.0762 C14H9N2+ 1 205.076 0.91
206.0843 C14H10N2+ 1 206.0838 2.41
207.068 C14H9NO+ 3 207.0679 0.54
211.0185 C13H6ClN+ 3 211.0183 0.76
212.0264 C13H7ClN+ 3 212.0262 1.07
213.0342 C13H8ClN+ 3 213.034 1.24
214.0417 C13H9ClN+ 3 214.0418 -0.59
215.0601 C15H7N2+ 4 215.0604 -1.5
215.0723 C8H12ClN4O+ 2 215.0694 13.58
216.0685 C9H13ClN2O2+ 3 216.066 11.44
216.0812 C16H10N+ 1 216.0808 1.84
217.0637 C14H7N3+ 4 217.0634 1.11
217.0762 C15H9N2+ 1 217.076 1.03
217.089 C16H11N+ 1 217.0886 1.79
218.0841 C15H10N2+ 1 218.0838 0.98
218.0956 C16H12N+ 2 218.0964 -3.86
219.0555 C14H7N2O+ 4 219.0553 0.9
219.0799 C16H11O+ 2 219.0804 -2.54
219.0917 C15H11N2+ 1 219.0917 0.03
220.0643 C11H11ClN3+ 4 220.0636 3.01
220.0872 C14H10N3+ 2 220.0869 1.04
221.071 C14H9N2O+ 3 221.0709 0.33
224.0265 C14H7ClN+ 3 224.0262 1.33
225.0339 C14H8ClN+ 3 225.034 -0.55
227.0607 C16H7N2+ 3 227.0604 1.57
227.0733 C17H9N+ 1 227.073 1.36
228.0812 C17H10N+ 1 228.0808 1.98
229.0762 C16H9N2+ 1 229.076 0.75
230.013 C13H7ClO2+ 4 230.0129 0.32
230.0371 C13H9ClNO+ 4 230.0367 1.55
230.0716 C15H8N3+ 4 230.0713 1.44
230.0836 C16H10N2+ 2 230.0838 -1.22
231.0793 C15H9N3+ 2 231.0791 1.07
231.0925 C16H11N2+ 1 231.0917 3.43
232.0871 C15H10N3+ 2 232.0869 0.63
235.0632 C12H12ClN2O+ 4 235.0633 -0.35
235.0871 C15H11N2O+ 2 235.0866 2.02
237.0218 C14H6ClN2+ 3 237.0214 1.78
238.0296 C14H7ClN2+ 3 238.0292 1.47
238.0425 C15H9ClN+ 2 238.0418 2.74
239.0372 C14H8ClN2+ 3 239.0371 0.73
241.0533 C14H10ClN2+ 3 241.0527 2.29
242.0838 C17H10N2+ 2 242.0838 -0.31
243.0918 C17H11N2+ 1 243.0917 0.53
244.0871 C16H10N3+ 1 244.0869 0.62
244.0998 C17H12N2+ 1 244.0995 1.05
245.0252 C13H8ClNO2+ 3 245.0238 5.51
245.0709 C16H9N2O+ 4 245.0709 -0.14
245.0952 C16H11N3+ 1 245.0947 1.95
245.1082 C17H13N2+ 1 245.1073 3.56
246.1031 C16H12N3+ 1 246.1026 2.03
249.0214 C15H6ClN2+ 2 249.0214 0.12
251.0376 C15H8ClN2+ 2 251.0371 2.29
251.0506 C16H10ClN+ 2 251.0496 3.86
252.0453 C15H9ClN2+ 2 252.0449 1.81
252.0581 C16H11ClN+ 2 252.0575 2.65
253.0529 C15H10ClN2+ 2 253.0527 0.68
254.0368 C15H9ClNO+ 3 254.0367 0.24
254.0716 C17H8N3+ 3 254.0713 1.29
255.0321 C14H8ClN2O+ 4 255.032 0.64
255.0792 C17H9N3+ 1 255.0791 0.59
256.0871 C17H10N3+ 1 256.0869 0.78
257.0822 C16H9N4+ 1 257.0822 0.16
257.0951 C17H11N3+ 1 257.0947 1.34
258.0905 C16H10N4+ 1 258.09 1.89
259.0981 C16H11N4+ 1 259.0978 0.91
260.1062 C16H12N4+ 1 260.1056 2.27
261.1137 C16H13N4+ 1 261.1135 0.94
262.0429 C17H9ClN+ 1 262.0418 4.03
263.0372 C16H8ClN2+ 2 263.0371 0.74
264.0325 C15H7ClN3+ 3 264.0323 0.71
264.0477 C16H9ClN2+ 2 264.0449 10.75
265.0527 C16H10ClN2+ 2 265.0527 -0.15
266.0481 C15H9ClN3+ 3 266.048 0.51
269.0479 C15H10ClN2O+ 3 269.0476 0.98
270.0194 C14H7ClN2O2+ 3 270.0191 1.2
271.0979 C17H11N4+ 1 271.0978 0.19
272.1058 C17H12N4+ 1 272.1056 0.49
273.1149 C17H13N4+ 1 273.1135 5.26
276.1001 C16H12N4O+ 1 276.1006 -1.51
277.053 C17H10ClN2+ 1 277.0527 1.18
278.0475 C16H9ClN3+ 3 278.048 -1.49
279.0688 C17H12ClN2+ 1 279.0684 1.64
280.0636 C16H11ClN3+ 3 280.0636 -0.03
290.0482 C17H9ClN3+ 2 290.048 0.77
292.0509 C16H9ClN4+ 1 292.051 -0.35
305.0596 C17H10ClN4+ 1 305.0589 2.31
306.0668 C17H11ClN4+ 1 306.0667 0.57
307.0742 C17H12ClN4+ 1 307.0745 -1.06
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
55.0291 7776.1 14
69.0448 8352.9 15
70.0524 2305.8 4
90.0339 3224.5 6
90.0466 4112.6 7
91.0418 12736 24
95.0492 7751.8 14
103.0417 9431.5 17
104.0496 7695.5 14
105.0449 4448.2 8
115.0418 9866.3 18
115.0542 16154.7 30
116.0495 5757.4 10
117.0572 5329.6 10
118.0529 5296.3 10
123.0242 8038.4 15
125.0155 8165.3 15
128.0372 11231.9 21
128.0496 8311.9 15
129.0448 30409.1 57
130.0523 2735.4 5
132.057 4209.7 7
139.0543 23173.8 43
140.0496 44105.6 83
141.0449 10593.3 20
141.0575 7348.3 13
142.0526 40758.9 77
142.0655 4571.3 8
143.0481 3826.4 7
143.0605 12775.8 24
152.0371 12245.1 23
152.0621 41053.2 77
153.0702 10737.9 20
154.0403 8698.2 16
154.0656 4773.2 9
155.0604 12636 23
156.0559 11845.5 22
157.0637 5609.5 10
163.0543 111430.4 210
164.0494 13198.5 24
165.07 18784.7 35
166.0653 50481.9 95
167.0491 6673.2 12
167.0606 7920 14
167.0732 9536.7 18
168.056 49386.9 93
168.0687 5260 9
169.0649 183340.1 346
170.0602 12214.7 23
170.0717 7526.8 14
171.0555 21746.9 41
174.0233 11531.2 21
176.0624 16176.8 30
177.0575 241901.4 457
178.0653 201749 381
179.0606 70109.2 132
179.0732 39792 75
180.0446 24695.4 46
180.0553 4571.6 8
180.0808 7464.2 14
185.071 4661.7 8
186.0233 55153.3 104
188.0494 13036.3 24
189.0699 8768.6 16
190.0652 89294 168
191.0608 10612.4 20
191.073 16909.9 31
192.0683 30493.2 57
192.0795 4535.9 8
193.0531 13066.6 24
193.075 10623.2 20
194.0602 145695.8 275
195.0667 82549.5 156
196.051 9941.8 18
196.0757 32342.7 61
198.0232 25342.6 47
199.0309 23097.7 43
200.0266 9484.7 17
200.0621 3680.7 6
201.0345 3722.2 7
201.0576 25460.1 48
202.0182 40784.3 77
202.0528 33878.1 64
202.0653 21210.9 40
203.0607 150884.2 285
203.0729 29968.7 56
204.0561 68548.9 129
204.0685 180272.5 340
204.0803 15703.7 29
205.0762 471539 891
206.0843 2982.7 5
207.068 6645.5 12
211.0185 9821.8 18
212.0264 33805.9 63
213.0342 95731.7 180
214.0417 15795.8 29
215.0601 19644.7 37
215.0723 7852.1 14
216.0685 29739.5 56
216.0812 24424.6 46
217.0637 12653.1 23
217.0762 26372.4 49
217.089 21630.6 40
218.0841 27214.6 51
218.0956 4290 8
219.0555 16970.5 32
219.0799 7159.1 13
219.0917 42799.8 80
220.0643 4418.1 8
220.0872 4966.5 9
221.071 99168.8 187
224.0265 57344.6 108
225.0339 2995 5
227.0607 5050.1 9
227.0733 9552.1 18
228.0812 6372.5 12
229.0762 66499 125
230.013 18330.4 34
230.0371 5445.8 10
230.0716 92375.1 174
230.0836 5737.9 10
231.0793 21109.6 39
231.0925 8302.8 15
232.0871 6180.9 11
235.0632 5580.6 10
235.0871 8051.7 15
237.0218 16127 30
238.0296 21718.1 41
238.0425 9288.5 17
239.0372 528611.1 999
241.0533 4759.3 8
242.0838 38112 72
243.0918 80611.7 152
244.0871 15010.8 28
244.0998 9910.4 18
245.0252 3095.7 5
245.0709 9045.8 17
245.0952 5304.4 10
245.1082 2625.8 4
246.1031 8354.5 15
249.0214 6755.8 12
251.0376 11370.1 21
251.0506 4475.8 8
252.0453 10864 20
252.0581 3730.8 7
253.0529 111769.5 211
254.0368 10079.7 19
254.0716 38303 72
255.0321 72559 137
255.0792 9961.6 18
256.0871 21725.6 41
257.0822 17028.8 32
257.0951 5034.5 9
258.0905 15543.6 29
259.0981 6972.8 13
260.1062 9793.3 18
261.1137 3052.8 5
262.0429 5374.6 10
263.0372 51931.7 98
264.0325 33746.6 63
264.0477 3201.8 6
265.0527 4488.4 8
266.0481 10793.7 20
269.0479 5058.7 9
270.0194 5470 10
271.0979 36645 69
272.1058 30651.9 57
273.1149 4060.3 7
276.1001 2759.8 5
277.053 18105.4 34
278.0475 3474.3 6
279.0688 16115.3 30
280.0636 24221.2 45
290.0482 24308.2 45
292.0509 12191.6 23
305.0596 2691.9 5
306.0668 6997.4 13
307.0742 11355.7 21
//
