ACCESSION: MSBNK-LCSB-LU048405
RECORD_TITLE: PharmaGSID_48505; LC-ESI-QFT; MS2; CE: 75; 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 9178
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9177
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 6190749.3125
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: splash10-0a4r-0290000000-a775706c6622581b31e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.61
69.0449 C3H5N2+ 1 69.0447 1.85
70.0526 C3H6N2+ 1 70.0525 1.25
90.0339 C6H4N+ 1 90.0338 0.62
90.0465 C7H6+ 1 90.0464 1.35
91.0418 C6H5N+ 1 91.0417 1.3
95.0493 C6H7O+ 2 95.0491 1.63
103.0418 C7H5N+ 1 103.0417 1.8
104.0499 C7H6N+ 1 104.0495 4.24
105.0449 C6H5N2+ 1 105.0447 1.57
115.0419 C8H5N+ 1 115.0417 2.6
115.0543 C9H7+ 1 115.0542 1.05
116.0499 C8H6N+ 1 116.0495 3.66
117.0574 C8H7N+ 1 117.0573 0.67
118.0527 C7H6N2+ 2 118.0525 0.91
123.0242 C10H3+ 1 123.0229 10.72
125.0154 C7H6Cl+ 1 125.0153 1.26
128.037 C8H4N2+ 2 128.0369 0.94
128.0497 C9H6N+ 1 128.0495 1.4
129.0447 C8H5N2+ 2 129.0447 -0.34
130.0527 C8H6N2+ 2 130.0525 1.44
132.0569 C9H8O+ 3 132.057 -0.71
139.0544 C11H7+ 1 139.0542 1.48
140.0497 C10H6N+ 1 140.0495 1.61
141.0453 C9H5N2+ 2 141.0447 3.91
141.0576 C10H7N+ 1 141.0573 1.84
142.0526 C9H6N2+ 2 142.0525 0.57
142.0656 C10H8N+ 1 142.0651 3.56
143.0481 C8H5N3+ 3 143.0478 2.42
143.0605 C9H7N2+ 2 143.0604 0.8
152.0369 C10H4N2+ 3 152.0369 0.11
152.0619 C12H8+ 2 152.0621 -0.73
153.0701 C12H9+ 1 153.0699 1.39
154.0402 C11H6O+ 3 154.0413 -7.16
154.0526 C10H6N2+ 3 154.0525 0.54
154.0654 C11H8N+ 1 154.0651 2.01
155.0482 C9H5N3+ 3 155.0478 2.35
155.0607 C10H7N2+ 2 155.0604 1.94
156.0559 C9H6N3+ 3 156.0556 1.77
157.0637 C9H7N3+ 3 157.0634 1.49
163.0542 C13H7+ 2 163.0542 0.08
164.0486 C12H6N+ 2 164.0495 -5.37
165.0699 C13H9+ 1 165.0699 0.4
166.0652 C12H8N+ 2 166.0651 0.43
167.049 C12H7O+ 3 167.0491 -0.61
167.0608 C11H7N2+ 2 167.0604 2.75
167.0732 C12H9N+ 1 167.073 1.54
168.056 C10H6N3+ 3 168.0556 2.04
168.0686 C11H8N2+ 2 168.0682 2.57
169.0643 C12H9O+ 3 169.0648 -3.1
170.0601 C11H8NO+ 3 170.06 0.27
170.0715 C10H8N3+ 4 170.0713 1.24
171.0549 C10H7N2O+ 4 171.0553 -2.37
174.0232 C11H7Cl+ 2 174.0231 0.64
176.0622 C14H8+ 2 176.0621 0.72
177.0574 C13H7N+ 2 177.0573 0.66
178.0652 C13H8N+ 2 178.0651 0.33
179.0477 C11H5N3+ 4 179.0478 -0.65
179.0607 C12H7N2+ 3 179.0604 1.72
179.0729 C13H9N+ 1 179.073 -0.17
180.0442 C12H6NO+ 3 180.0444 -1.04
180.0563 C11H6N3+ 3 180.0556 3.61
180.0809 C13H10N+ 1 180.0808 0.7
183.0668 C10H7N4+ 4 183.0665 1.28
183.0798 C11H9N3+ 2 183.0791 3.6
185.0709 C11H9N2O+ 3 185.0709 -0.08
186.0232 C12H7Cl+ 2 186.0231 0.79
188.0495 C14H6N+ 2 188.0495 0.31
189.07 C15H9+ 1 189.0699 0.48
190.0653 C14H8N+ 2 190.0651 0.84
191.0607 C13H7N2+ 3 191.0604 1.75
191.073 C14H9N+ 1 191.073 0.37
192.0684 C13H8N2+ 3 192.0682 1.13
192.0797 C14H10N+ 2 192.0808 -5.56
193.0529 C10H10ClN2+ 3 193.0527 1.1
193.0764 C13H9N2+ 1 193.076 1.69
194.0602 C13H8NO+ 3 194.06 0.72
195.0667 C11H7N4+ 4 195.0665 0.66
196.0512 C8H9ClN4+ 4 196.051 0.64
196.0751 C13H10NO+ 3 196.0757 -2.9
197.0825 C11H9N4+ 2 197.0822 1.86
198.0232 C13H7Cl+ 2 198.0231 0.61
199.031 C13H8Cl+ 2 199.0309 0.4
200.026 C12H7ClN+ 3 200.0262 -1.01
201.0339 C12H8ClN+ 3 201.034 -0.22
201.0549 C9H12ClNO2+ 4 201.0551 -1.26
202.0182 C12H7ClO+ 3 202.018 0.89
202.0528 C14H6N2+ 3 202.0525 1.37
202.0653 C15H8N+ 2 202.0651 0.91
203.0606 C14H7N2+ 3 203.0604 0.94
203.0731 C15H9N+ 1 203.073 0.93
204.0562 C13H6N3+ 4 204.0556 2.92
204.0685 C14H8N2+ 3 204.0682 1.26
204.0807 C15H10N+ 1 204.0808 -0.47
205.0762 C14H9N2+ 1 205.076 0.76
206.0836 C14H10N2+ 1 206.0838 -1.29
207.0679 C14H9NO+ 3 207.0679 0.39
211.0181 C13H6ClN+ 3 211.0183 -0.9
211.0381 C8H8ClN4O+ 3 211.0381 0.13
212.0262 C13H7ClN+ 3 212.0262 -0.01
213.0341 C13H8ClN+ 3 213.034 0.45
213.0547 C10H12ClNO2+ 4 213.0551 -1.82
214.0419 C13H9ClN+ 3 214.0418 0.62
215.0259 C13H8ClO+ 3 215.0258 0.39
215.0599 C15H7N2+ 4 215.0604 -2.14
215.0705 C8H12ClN4O+ 3 215.0694 5.2
216.0333 C13H9ClO+ 4 216.0336 -1.78
216.0683 C9H13ClN2O2+ 3 216.066 10.52
216.0812 C16H10N+ 1 216.0808 1.91
217.0639 C14H7N3+ 4 217.0634 2.02
217.0762 C15H9N2+ 1 217.076 0.61
217.0887 C16H11N+ 1 217.0886 0.31
218.084 C15H10N2+ 1 218.0838 0.49
218.0966 C16H12N+ 1 218.0964 0.9
219.0552 C14H7N2O+ 4 219.0553 -0.56
219.0803 C16H11O+ 2 219.0804 -0.86
219.0916 C15H11N2+ 1 219.0917 -0.32
220.0639 C11H11ClN3+ 4 220.0636 1.35
220.0758 C15H10NO+ 3 220.0757 0.43
220.0873 C14H10N3+ 2 220.0869 1.73
221.0711 C14H9N2O+ 3 221.0709 0.6
223.0867 C14H11N2O+ 2 223.0866 0.31
224.0263 C14H7ClN+ 3 224.0262 0.78
225.0343 C14H8ClN+ 3 225.034 1.35
227.0608 C16H7N2+ 3 227.0604 1.84
227.0731 C17H9N+ 1 227.073 0.62
228.065 C8H11ClN5O+ 4 228.0647 1.64
228.0814 C17H10N+ 1 228.0808 2.92
229.0761 C16H9N2+ 1 229.076 0.41
230.0135 C13H7ClO2+ 3 230.0129 2.44
230.0369 C13H9ClNO+ 4 230.0367 0.89
230.0715 C15H8N3+ 4 230.0713 1.11
230.0838 C16H10N2+ 1 230.0838 -0.09
231.0794 C15H9N3+ 2 231.0791 1.13
231.0919 C16H11N2+ 1 231.0917 1.12
232.0873 C15H10N3+ 2 232.0869 1.42
234.1026 C15H12N3+ 1 234.1026 0.28
235.0632 C12H12ClN2O+ 4 235.0633 -0.16
235.0865 C15H11N2O+ 2 235.0866 -0.32
236.0582 C14H8N2O2+ 4 236.058 0.58
237.0217 C14H6ClN2+ 3 237.0214 1.33
238.0292 C14H7ClN2+ 3 238.0292 0
238.042 C15H9ClN+ 2 238.0418 1.01
239.0371 C14H8ClN2+ 3 239.0371 0.28
240.0443 C17H6NO+ 4 240.0444 -0.21
241.0528 C14H10ClN2+ 3 241.0527 0.39
242.0838 C17H10N2+ 2 242.0838 -0.31
243.0917 C17H11N2+ 1 243.0917 0.03
244.0869 C16H10N3+ 1 244.0869 -0.06
244.0998 C17H12N2+ 1 244.0995 1.17
245.0239 C13H8ClNO2+ 3 245.0238 0.41
245.0708 C16H9N2O+ 4 245.0709 -0.39
245.0949 C16H11N3+ 1 245.0947 0.52
245.1078 C17H13N2+ 1 245.1073 1.88
246.1026 C16H12N3+ 1 246.1026 0.04
249.0217 C15H6ClN2+ 2 249.0214 1.28
251.0371 C15H8ClN2+ 2 251.0371 0.34
251.0496 C16H10ClN+ 2 251.0496 -0.16
252.045 C15H9ClN2+ 2 252.0449 0.48
252.0579 C16H11ClN+ 2 252.0575 1.8
253.0528 C15H10ClN2+ 2 253.0527 0.38
254.0368 C15H9ClNO+ 3 254.0367 0.42
254.0718 C17H8N3+ 3 254.0713 1.89
255.0321 C14H8ClN2O+ 4 255.032 0.58
255.0794 C17H9N3+ 1 255.0791 1.24
256.0869 C17H10N3+ 1 256.0869 -0.05
257.0822 C16H9N4+ 1 257.0822 0.04
257.0953 C17H11N3+ 1 257.0947 2.05
258.0901 C16H10N4+ 1 258.09 0.36
259.0981 C16H11N4+ 1 259.0978 0.91
260.1059 C16H12N4+ 1 260.1056 0.98
261.1136 C16H13N4+ 1 261.1135 0.47
262.0425 C17H9ClN+ 1 262.0418 2.75
263.0372 C16H8ClN2+ 2 263.0371 0.62
264.0323 C15H7ClN3+ 3 264.0323 0.13
264.0468 C16H9ClN2+ 2 264.0449 7.4
265.053 C16H10ClN2+ 2 265.0527 1.23
266.0482 C15H9ClN3+ 3 266.048 0.97
269.0475 C15H10ClN2O+ 3 269.0476 -0.6
270.0193 C14H7ClN2O2+ 3 270.0191 0.86
271.0979 C17H11N4+ 1 271.0978 0.19
272.0348 C14H9ClN2O2+ 3 272.0347 0.44
272.1058 C17H12N4+ 1 272.1056 0.38
273.1136 C17H13N4+ 1 273.1135 0.45
276.1012 C16H12N4O+ 1 276.1006 2.14
277.0537 C17H10ClN2+ 1 277.0527 3.49
278.0479 C16H9ClN3+ 3 278.048 -0.06
279.0685 C17H12ClN2+ 2 279.0684 0.55
280.0637 C16H11ClN3+ 3 280.0636 0.52
281.0591 C15H10ClN4+ 2 281.0589 1.03
282.0791 C16H13ClN3+ 3 282.0793 -0.64
290.048 C17H9ClN3+ 2 290.048 0.14
291.0565 C17H10ClN3+ 1 291.0558 2.51
292.0509 C16H9ClN4+ 1 292.051 -0.55
293.0585 C16H10ClN4+ 1 293.0589 -1.32
295.0746 C16H12ClN4+ 1 295.0745 0.27
303.0881 C17H11N4O2+ 1 303.0877 1.63
304.0964 C17H12N4O2+ 1 304.0955 2.99
305.061 C17H10ClN4+ 1 305.0589 7.11
306.0674 C17H11ClN4+ 1 306.0667 2.46
307.0747 C17H12ClN4+ 1 307.0745 0.53
308.0819 C17H13ClN4+ 1 308.0823 -1.39
313.0609 C16H12ClN3O2+ 2 313.0613 -1.2
340.0725 C17H13ClN4O2+ 1 340.0722 0.89
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
55.0291 12716.6 21
69.0449 5834.2 9
70.0526 3756.9 6
90.0339 2874.3 4
90.0465 2702.6 4
91.0418 3921.9 6
95.0493 2882.1 4
103.0418 4704.6 8
104.0499 2413.3 4
105.0449 5276.4 8
115.0419 3919.3 6
115.0543 6163 10
116.0499 2195.8 3
117.0574 4211.6 7
118.0527 6847.9 11
123.0242 8800.6 14
125.0154 11803.3 20
128.037 6672.8 11
128.0497 3744.3 6
129.0447 17270.3 29
130.0527 3565 6
132.0569 3393.4 5
139.0544 10224.5 17
140.0497 14360.5 24
141.0453 3778.5 6
141.0576 9577.3 16
142.0526 36775.1 62
142.0656 2638.4 4
143.0481 3666.8 6
143.0605 11613.6 19
152.0369 6633.4 11
152.0619 10941.7 18
153.0701 6622.3 11
154.0402 3644.2 6
154.0526 5234.7 8
154.0654 3683.9 6
155.0482 8067.6 13
155.0607 8293.3 14
156.0559 12387.1 21
157.0637 5148.9 8
163.0542 23932.5 40
164.0486 2527.9 4
165.0699 12359.6 21
166.0652 36233.5 61
167.049 6377.4 10
167.0608 11222.8 19
167.0732 7084.1 12
168.056 31865 54
168.0686 5554.6 9
169.0643 47328.7 80
170.0601 2560.7 4
170.0715 14029.7 23
171.0549 12298.4 20
174.0232 16687.2 28
176.0622 4457.7 7
177.0574 60997.4 103
178.0652 89416 152
179.0477 4125.9 7
179.0607 18764.1 31
179.0729 23665.1 40
180.0442 3487.5 5
180.0563 4557.9 7
180.0809 9055.7 15
183.0668 12378.8 21
183.0798 4919.1 8
185.0709 2391.4 4
186.0232 33310.6 56
188.0495 3938.5 6
189.07 2311.5 3
190.0653 62640.5 106
191.0607 5287.5 8
191.073 8817.1 14
192.0684 13818.4 23
192.0797 2686.7 4
193.0529 2992.1 5
193.0764 20334.5 34
194.0602 32982.6 56
195.0667 141326.8 240
196.0512 3220.8 5
196.0751 35904.4 61
197.0825 4686.3 7
198.0232 26185.9 44
199.031 19835.6 33
200.026 11063.4 18
201.0339 3215.2 5
201.0549 7446.1 12
202.0182 70440.3 119
202.0528 7796 13
202.0653 12355.7 21
203.0606 49801.7 84
203.0731 21988.6 37
204.0562 13434.4 22
204.0685 131258.2 223
204.0807 23252.9 39
205.0762 545021.5 926
206.0836 3301.3 5
207.0679 4404.1 7
211.0181 2808.5 4
211.0381 3617.2 6
212.0262 22658.2 38
213.0341 120087.8 204
213.0547 7978.3 13
214.0419 22440.4 38
215.0259 5399.1 9
215.0599 16625.1 28
215.0705 5466.2 9
216.0333 4449.2 7
216.0683 18807.4 31
216.0812 8075.9 13
217.0639 7636.9 12
217.0762 30438.7 51
217.0887 20568.7 34
218.084 14352.8 24
218.0966 9694.4 16
219.0552 6488.5 11
219.0803 4003.6 6
219.0916 62938.4 107
220.0639 4603.7 7
220.0758 13988.6 23
220.0873 5867.9 9
221.0711 77901.8 132
223.0867 5541.8 9
224.0263 37233.8 63
225.0343 3520 5
227.0608 2793.4 4
227.0731 8286.3 14
228.065 28318 48
228.0814 7078.1 12
229.0761 77443.7 131
230.0135 12316.9 20
230.0369 7300.6 12
230.0715 83352.7 141
230.0838 10269.8 17
231.0794 28243.8 48
231.0919 8525 14
232.0873 29839.9 50
234.1026 3391.1 5
235.0632 5159.6 8
235.0865 8701.4 14
236.0582 18206.7 30
237.0217 6713.9 11
238.0292 12066.9 20
238.042 16837.2 28
239.0371 587394.4 999
240.0443 4765.2 8
241.0528 6717.2 11
242.0838 18756.4 31
243.0917 80309.7 136
244.0869 18271.2 31
244.0998 22331.8 37
245.0239 5008.2 8
245.0708 3998.8 6
245.0949 7728.7 13
245.1078 18035.2 30
246.1026 30690.7 52
249.0217 4687.7 7
251.0371 26946.7 45
251.0496 3866.4 6
252.045 10240.5 17
252.0579 7463.6 12
253.0528 114715.9 195
254.0368 7570.2 12
254.0718 32183.8 54
255.0321 50194.3 85
255.0794 19542.8 33
256.0869 51383.8 87
257.0822 9269.9 15
257.0953 14039.3 23
258.0901 43888.7 74
259.0981 5290.1 8
260.1059 16872.7 28
261.1136 23405.5 39
262.0425 5179 8
263.0372 72094.1 122
264.0323 41490.9 70
264.0468 2856.7 4
265.053 14666 24
266.0482 34351.7 58
269.0475 5645.7 9
270.0193 4807.3 8
271.0979 45991.9 78
272.0348 6596.4 11
272.1058 116173.3 197
273.1136 54697.8 93
276.1012 15580.5 26
277.0537 16498.9 28
278.0479 9558.3 16
279.0685 77396.3 131
280.0637 104515.6 177
281.0591 3922.4 6
282.0791 2854.9 4
290.048 93648.3 159
291.0565 9378 15
292.0509 25018.6 42
293.0585 4548.5 7
295.0746 5414.4 9
303.0881 6001.2 10
304.0964 2586.4 4
305.061 2825.3 4
306.0674 19708 33
307.0747 174440 296
308.0819 7299 12
313.0609 3056.1 5
340.0725 12380.7 21
//
