ACCESSION: MSBNK-LCSB-LU048404
RECORD_TITLE: PharmaGSID_48505; LC-ESI-QFT; MS2; CE: 60; 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 9199
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9197
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4953899.875
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: splash10-0a4i-0193000000-84f92ed514da75c3fd94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 1.03
69.0446 C3H5N2+ 1 69.0447 -1.91
70.0526 C3H6N2+ 1 70.0525 1.25
96.0557 C4H6N3+ 2 96.0556 1.24
103.0415 C7H5N+ 1 103.0417 -1.83
118.0528 C7H6N2+ 2 118.0525 2.53
123.0243 C10H3+ 1 123.0229 10.9
125.0153 C7H6Cl+ 2 125.0153 0.16
128.0371 C8H4N2+ 2 128.0369 1.3
129.0447 C8H5N2+ 2 129.0447 0.01
139.0545 C11H7+ 1 139.0542 1.81
140.0495 C10H6N+ 1 140.0495 0.09
141.0571 C10H7N+ 2 141.0573 -1.19
142.0526 C9H6N2+ 2 142.0525 0.47
152.0369 C10H4N2+ 3 152.0369 0.31
154.0526 C10H6N2+ 3 154.0525 0.15
155.0478 C9H5N3+ 4 155.0478 -0.21
157.0636 C9H7N3+ 3 157.0634 1.1
163.0545 C13H7+ 1 163.0542 1.96
165.0705 C13H9+ 1 165.0699 3.73
166.0652 C12H8N+ 2 166.0651 0.52
167.0494 C12H7O+ 3 167.0491 1.39
167.0606 C11H7N2+ 3 167.0604 1.38
167.0724 C12H9N+ 1 167.073 -3.11
168.0556 C10H6N3+ 4 168.0556 0.13
168.0685 C11H8N2+ 3 168.0682 1.57
169.0636 C10H7N3+ 4 169.0634 1.05
170.0714 C10H8N3+ 4 170.0713 0.79
174.0232 C11H7Cl+ 2 174.0231 0.56
177.0574 C13H7N+ 2 177.0573 0.66
178.0652 C13H8N+ 2 178.0651 0.5
179.0475 C11H5N3+ 4 179.0478 -1.5
179.073 C13H9N+ 1 179.073 0.51
180.081 C13H10N+ 1 180.0808 1.12
183.0667 C10H7N4+ 4 183.0665 1.12
183.0787 C11H9N3+ 2 183.0791 -1.98
184.0742 C10H8N4+ 4 184.0743 -0.7
186.023 C12H7Cl+ 2 186.0231 -0.44
186.0425 C10H6N2O2+ 4 186.0424 0.56
190.0653 C14H8N+ 2 190.0651 0.84
191.0739 C14H9N+ 1 191.073 5.08
192.0682 C13H8N2+ 3 192.0682 -0.23
193.0763 C13H9N2+ 1 193.076 1.22
194.0598 C13H8NO+ 3 194.06 -1.48
195.0667 C11H7N4+ 4 195.0665 0.74
196.0746 C11H8N4+ 4 196.0743 1.46
197.0825 C11H9N4+ 2 197.0822 1.55
198.0234 C13H7Cl+ 2 198.0231 1.38
199.0311 C13H8Cl+ 2 199.0309 1.17
199.0622 C7H10ClN5+ 4 199.0619 1.33
200.0263 C12H7ClN+ 3 200.0262 0.67
200.058 C10H13ClO2+ 4 200.0599 -9.4
201.0341 C12H8ClN+ 3 201.034 0.39
201.0534 C9H12ClNO2+ 3 201.0551 -8.32
202.0182 C12H7ClO+ 3 202.018 0.82
203.073 C15H9N+ 1 203.073 0.1
204.0684 C14H8N2+ 3 204.0682 0.74
204.0809 C15H10N+ 1 204.0808 0.43
205.0762 C14H9N2+ 1 205.076 0.91
206.0837 C14H10N2+ 1 206.0838 -0.62
211.0382 C8H8ClN4O+ 3 211.0381 0.27
212.0261 C13H7ClN+ 3 212.0262 -0.22
213.0342 C13H8ClN+ 3 213.034 0.88
213.0545 C10H12ClNO2+ 4 213.0551 -2.68
214.0419 C13H9ClN+ 3 214.0418 0.48
215.0257 C13H8ClO+ 4 215.0258 -0.68
215.0692 C8H12ClN4O+ 2 215.0694 -0.9
216.0343 C13H9ClO+ 3 216.0336 2.89
216.068 C9H13ClN2O2+ 3 216.066 9.11
216.0798 C16H10N+ 3 216.0808 -4.52
217.0761 C15H9N2+ 1 217.076 0.32
217.0886 C16H11N+ 1 217.0886 0.03
218.0849 C15H10N2+ 1 218.0838 4.69
218.0967 C16H12N+ 1 218.0964 1.18
219.08 C16H11O+ 2 219.0804 -1.98
219.0917 C15H11N2+ 1 219.0917 0.17
220.0636 C11H11ClN3+ 4 220.0636 0.17
220.0756 C15H10NO+ 3 220.0757 -0.2
220.0868 C14H10N3+ 2 220.0869 -0.49
221.071 C14H9N2O+ 3 221.0709 0.26
223.0871 C14H11N2O+ 2 223.0866 2.29
224.0263 C14H7ClN+ 3 224.0262 0.58
225.0342 C14H8ClN+ 3 225.034 0.81
225.0643 C11H7N5O+ 3 225.0645 -1.09
228.0644 C8H11ClN5O+ 3 228.0647 -1.3
228.0801 C17H10N+ 3 228.0808 -2.9
229.0601 C10H7N5O2+ 3 229.0594 2.73
229.0763 C16H9N2+ 1 229.076 1.28
230.0368 C13H9ClNO+ 4 230.0367 0.16
230.0716 C15H8N3+ 4 230.0713 1.25
230.0842 C16H10N2+ 1 230.0838 1.37
231.0792 C15H9N3+ 2 231.0791 0.34
231.0912 C16H11N2+ 1 231.0917 -2.05
232.0871 C15H10N3+ 2 232.0869 0.76
234.1028 C15H12N3+ 1 234.1026 1.07
235.0872 C15H11N2O+ 2 235.0866 2.6
236.0582 C14H8N2O2+ 4 236.058 0.58
238.0291 C14H7ClN2+ 3 238.0292 -0.38
238.042 C15H9ClN+ 2 238.0418 1.01
239.0372 C14H8ClN2+ 3 239.0371 0.6
241.0528 C14H10ClN2+ 3 241.0527 0.32
242.0677 C11H8N5O2+ 3 242.0673 1.76
242.0833 C17H10N2+ 3 242.0838 -2.08
243.0917 C17H11N2+ 1 243.0917 0.28
244.0866 C16H10N3+ 1 244.0869 -1.31
244.0998 C17H12N2+ 1 244.0995 1.05
245.0949 C16H11N3+ 1 245.0947 0.52
245.1074 C17H13N2+ 1 245.1073 0.2
246.1027 C16H12N3+ 1 246.1026 0.6
251.0367 C15H8ClN2+ 3 251.0371 -1.36
252.0452 C15H9ClN2+ 2 252.0449 1.27
252.0583 C16H11ClN+ 2 252.0575 3.32
253.0529 C15H10ClN2+ 2 253.0527 0.62
254.072 C17H8N3+ 3 254.0713 2.97
255.0322 C14H8ClN2O+ 4 255.032 0.93
255.0794 C17H9N3+ 1 255.0791 1.24
256.0871 C17H10N3+ 1 256.0869 0.66
257.0817 C16H9N4+ 1 257.0822 -1.74
257.095 C17H11N3+ 1 257.0947 0.98
258.0904 C16H10N4+ 1 258.09 1.54
259.099 C16H11N4+ 1 259.0978 4.56
260.1058 C16H12N4+ 1 260.1056 0.63
261.1137 C16H13N4+ 1 261.1135 0.82
262.0426 C17H9ClN+ 1 262.0418 2.98
263.0372 C16H8ClN2+ 2 263.0371 0.39
264.0325 C15H7ClN3+ 3 264.0323 0.71
265.0529 C16H10ClN2+ 2 265.0527 0.89
266.0482 C15H9ClN3+ 3 266.048 0.97
267.0559 C15H10ClN3+ 3 267.0558 0.47
269.0477 C15H10ClN2O+ 3 269.0476 0.42
270.0185 C14H7ClN2O2+ 3 270.0191 -2.08
271.0977 C17H11N4+ 1 271.0978 -0.37
272.0353 C14H9ClN2O2+ 3 272.0347 2.24
272.1058 C17H12N4+ 1 272.1056 0.6
273.1136 C17H13N4+ 1 273.1135 0.45
276.101 C16H12N4O+ 1 276.1006 1.47
277.0532 C17H10ClN2+ 1 277.0527 1.95
278.0477 C16H9ClN3+ 3 278.048 -0.94
279.0687 C17H12ClN2+ 1 279.0684 1.2
280.0637 C16H11ClN3+ 3 280.0636 0.52
281.057 C15H10ClN4+ 2 281.0589 -6.46
281.072 C16H12ClN3+ 2 281.0714 2.22
282.0795 C16H13ClN3+ 2 282.0793 0.77
288.1011 C17H12N4O+ 1 288.1006 1.72
289.1085 C17H13N4O+ 1 289.1084 0.3
290.0481 C17H9ClN3+ 2 290.048 0.45
291.0561 C17H10ClN3+ 1 291.0558 1.25
292.0487 C16H9ClN4+ 1 292.051 -8.08
292.0649 C17H11ClN3+ 1 292.0636 4.56
293.0591 C16H10ClN4+ 1 293.0589 0.87
295.0748 C16H12ClN4+ 1 295.0745 0.89
299.045 C15H10ClN3O2+ 2 299.0456 -2.07
303.0876 C17H11N4O2+ 1 303.0877 -0.18
304.0967 C17H12N4O2+ 1 304.0955 4
306.0671 C17H11ClN4+ 1 306.0667 1.27
307.0748 C17H12ClN4+ 1 307.0745 0.83
308.0826 C17H13ClN4+ 1 308.0823 0.99
311.0696 C16H12ClN4O+ 1 311.0694 0.7
312.0795 C16H13ClN4O+ 1 312.0772 7.32
313.0616 C16H12ClN3O2+ 2 313.0613 1.04
318.0986 C17H12N5O2+ 1 318.0986 0.27
323.0693 C17H12ClN4O+ 1 323.0694 -0.49
340.0724 C17H13ClN4O2+ 1 340.0722 0.8
354.0758 C17H13ClN5O2+ 1 354.0752 1.53
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
55.0291 5015.9 5
69.0446 2762.4 3
70.0526 12227.9 13
96.0557 8578.7 9
103.0415 2515.3 2
118.0528 2857.1 3
123.0243 13322.3 14
125.0153 11019.6 12
128.0371 2405.4 2
129.0447 3625.2 3
139.0545 2882.8 3
140.0495 2702.9 2
141.0571 5332.4 5
142.0526 13794.1 15
152.0369 2611.3 2
154.0526 4050.5 4
155.0478 5576.1 6
157.0636 4703.2 5
163.0545 3544.8 3
165.0705 4306.1 4
166.0652 8808.2 9
167.0494 3743 4
167.0606 4631.8 5
167.0724 3684.1 4
168.0556 9269.9 10
168.0685 8677.4 9
169.0636 24184.9 26
170.0714 4845.4 5
174.0232 14244.8 15
177.0574 8216.4 9
178.0652 17243.2 18
179.0475 2789 3
179.073 7762.6 8
180.081 4779.9 5
183.0667 11206 12
183.0787 4694.6 5
184.0742 7995.3 8
186.023 14380.7 15
186.0425 7735.7 8
190.0653 28659.8 31
191.0739 3506.5 3
192.0682 4650.4 5
193.0763 12427.1 13
194.0598 2947.6 3
195.0667 134235.8 147
196.0746 70399.6 77
197.0825 8222.3 9
198.0234 24363.7 26
199.0311 12374.1 13
199.0622 4297.8 4
200.0263 3539.9 3
200.058 5718.6 6
201.0341 5215.3 5
201.0534 6306.2 6
202.0182 58480.3 64
203.073 5490.2 6
204.0684 64584.4 70
204.0809 18230.7 19
205.0762 319055.5 349
206.0837 3132.2 3
211.0382 4084 4
212.0261 7874.6 8
213.0342 112061.8 122
213.0545 6818.5 7
214.0419 20489 22
215.0257 3356.5 3
215.0692 6065.2 6
216.0343 6885.2 7
216.068 5297.5 5
216.0798 2724.1 2
217.0761 19018.9 20
217.0886 8792.2 9
218.0849 3749.8 4
218.0967 9178 10
219.08 3909.4 4
219.0917 41108.6 45
220.0636 2882.8 3
220.0756 6024.9 6
220.0868 4905.8 5
221.071 37852.5 41
223.0871 5728.4 6
224.0263 8811 9
225.0342 25415.5 27
225.0643 3538.2 3
228.0644 98481.4 108
228.0801 6851.5 7
229.0601 4473.8 4
229.0763 42772.5 46
230.0368 7788.3 8
230.0716 67752.9 74
230.0842 7160.1 7
231.0792 16089.3 17
231.0912 4748.2 5
232.0871 44029.4 48
234.1028 2999 3
235.0872 4890 5
236.0582 10795.4 11
238.0291 5834.5 6
238.042 6473.7 7
239.0372 280838.3 307
241.0528 4775.6 5
242.0677 2118.4 2
242.0833 5337.2 5
243.0917 36687 40
244.0866 13183.4 14
244.0998 14216.4 15
245.0949 4847 5
245.1074 68971.4 75
246.1027 71378.9 78
251.0367 11548.9 12
252.0452 3095.7 3
252.0583 4989.8 5
253.0529 47882.7 52
254.072 13696.7 15
255.0322 21162.1 23
255.0794 7366.3 8
256.0871 103970.1 114
257.0817 3244.1 3
257.095 12845.3 14
258.0904 43160.3 47
259.099 3995.8 4
260.1058 10581 11
261.1137 85393.6 93
262.0426 4149.7 4
263.0372 26145.5 28
264.0325 27776.6 30
265.0529 17012.3 18
266.0482 53239.9 58
267.0559 3913.1 4
269.0477 3265.3 3
270.0185 2618.3 2
271.0977 24836.8 27
272.0353 9364.4 10
272.1058 129990.7 142
273.1136 294187.8 322
276.101 29664.6 32
277.0532 4087.2 4
278.0477 7244.6 7
279.0687 116629.3 127
280.0637 135406.9 148
281.057 3663 4
281.072 8705.6 9
282.0795 9361.1 10
288.1011 4377.2 4
289.1085 6460.9 7
290.0481 121974.7 133
291.0561 11261.7 12
292.0487 17362.3 19
292.0649 7826.9 8
293.0591 10077.8 11
295.0748 9828.2 10
299.045 3073.7 3
303.0876 2917.4 3
304.0967 3529.6 3
306.0671 10134.9 11
307.0748 910945.9 999
308.0826 134887.6 147
311.0696 24051.9 26
312.0795 2627.8 2
313.0616 24562.6 26
318.0986 6419.1 7
323.0693 17884.4 19
340.0724 224297.4 245
354.0758 12649.1 13
//
