ACCESSION: MSBNK-LCSB-LU085403
RECORD_TITLE: PharmaGSID_47263; 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 854
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7922
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7920
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PharmaGSID_47263
CH$NAME: 1-Ethyl-5-(4-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo(4,3-E)(1,4)diazepin-8(1H)-one
CH$NAME: 1-ethyl-5-(4-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H16N4O2
CH$EXACT_MASS: 284.1273
CH$SMILES: CCN1N=C(C)C2=C1C(=O)NCC(=N2)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C15H16N4O2/c1-3-19-14-13(9(2)18-19)17-12(8-16-15(14)21)10-4-6-11(20)7-5-10/h4-7,20H,3,8H2,1-2H3,(H,16,21)
CH$LINK: CAS
349495-42-7
CH$LINK: PUBCHEM
CID:135418174
CH$LINK: INCHIKEY
BEOZJBLIRPRMJM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11309156
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 15.033 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 285.1346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6610379.5
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: splash10-000f-0930000000-fa55f99cd13f946efe82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.24
56.0495 C3H6N+ 1 56.0495 -0.24
68.0494 C4H6N+ 1 68.0495 -0.69
69.0448 C3H5N2+ 1 69.0447 0.64
70.0651 C4H8N+ 1 70.0651 -0.65
79.0178 C5H3O+ 1 79.0178 -0.17
79.0544 C6H7+ 1 79.0542 2.23
80.0495 C5H6N+ 1 80.0495 0.3
81.0448 C4H5N2+ 1 81.0447 0.57
82.0289 C4H4NO+ 1 82.0287 1.34
82.0651 C5H8N+ 1 82.0651 -0.25
83.0604 C4H7N2+ 1 83.0604 0.48
85.076 C4H9N2+ 1 85.076 -0.35
91.0541 C7H7+ 1 91.0542 -1.12
94.0651 C6H8N+ 1 94.0651 -0.02
95.0491 C6H7O+ 2 95.0491 -0.02
95.0604 C5H7N2+ 1 95.0604 0.67
96.0555 C4H6N3+ 2 96.0556 -0.94
96.0808 C6H10N+ 1 96.0808 0.19
97.076 C5H9N2+ 1 97.076 0.25
105.0448 C6H5N2+ 1 105.0447 0.69
106.0652 C7H8N+ 1 106.0651 0.77
107.0492 C7H7O+ 2 107.0491 0.35
107.0603 C6H7N2+ 1 107.0604 -0.39
108.0555 C5H6N3+ 2 108.0556 -0.95
109.0397 C5H5N2O+ 1 109.0396 0.75
109.076 C6H9N2+ 1 109.076 0.12
111.0917 C6H11N2+ 1 111.0917 0.26
118.0401 C6H4N3+ 2 118.04 0.7
119.0244 C6H3N2O+ 1 119.024 3.15
119.0491 C8H7O+ 2 119.0491 -0.23
119.0606 C7H7N2+ 1 119.0604 2.11
120.0445 C7H6NO+ 2 120.0444 0.84
120.0556 C6H6N3+ 2 120.0556 -0.08
121.0284 C7H5O2+ 2 121.0284 0.34
121.0761 C7H9N2+ 1 121.076 0.44
122.0602 C7H8NO+ 2 122.06 1.2
122.0713 C6H8N3+ 2 122.0713 0.05
123.0556 C6H7N2O+ 1 123.0553 2.72
123.079 C6H9N3+ 2 123.0791 -1.1
123.0916 C7H11N2+ 1 123.0917 -0.63
124.087 C6H10N3+ 2 124.0869 0.47
125.0713 C6H9N2O+ 1 125.0709 3.22
125.0949 C6H11N3+ 2 125.0947 1.1
126.1026 C6H12N3+ 2 126.1026 0.15
131.0492 C9H7O+ 2 131.0491 0.11
131.0606 C8H7N2+ 1 131.0604 1.61
132.0445 C8H6NO+ 2 132.0444 0.5
133.0399 C7H5N2O+ 1 133.0396 1.92
133.0522 C8H7NO+ 2 133.0522 -0.28
133.0641 C7H7N3+ 2 133.0634 4.86
134.0352 C6H4N3O+ 2 134.0349 2.29
134.0601 C8H8NO+ 2 134.06 0.54
136.0507 C6H6N3O+ 2 136.0505 1.06
136.0757 C8H10NO+ 2 136.0757 -0.22
136.087 C7H10N3+ 2 136.0869 0.32
136.112 C9H14N+ 1 136.1121 -0.73
137.071 C7H9N2O+ 1 137.0709 0.49
146.0603 C9H8NO+ 2 146.06 1.93
146.0715 C8H8N3+ 2 146.0713 1.39
147.0557 C8H7N2O+ 1 147.0553 2.47
147.0665 C7H7N4+ 2 147.0665 -0.04
148.0394 C8H6NO2+ 2 148.0393 0.65
148.0501 C7H6N3O+ 2 148.0505 -2.97
148.0869 C8H10N3+ 2 148.0869 0.06
149.0584 C7H7N3O+ 2 149.0584 0.44
149.0822 C7H9N4+ 2 149.0822 0.3
150.0556 C8H8NO2+ 2 150.055 4.44
150.0662 C7H8N3O+ 2 150.0662 0.15
151.0503 C7H7N2O2+ 1 151.0502 0.91
151.0614 C6H7N4O+ 2 151.0614 -0.02
152.0454 C6H6N3O2+ 1 152.0455 -0.26
152.0819 C7H10N3O+ 2 152.0818 0.38
156.081 C11H10N+ 1 156.0808 1.31
158.06 C10H8NO+ 2 158.06 -0.17
159.0676 C10H9NO+ 2 159.0679 -1.5
160.0393 C9H6NO2+ 2 160.0393 -0.08
160.0758 C10H10NO+ 2 160.0757 0.44
161.0711 C9H9N2O+ 1 161.0709 1.03
161.0823 C8H9N4+ 2 161.0822 0.64
162.0663 C8H8N3O+ 2 162.0662 0.4
163.0614 C7H7N4O+ 2 163.0614 0.06
163.0979 C8H11N4+ 2 163.0978 0.47
164.082 C8H10N3O+ 2 164.0818 0.7
165.0771 C7H9N4O+ 2 165.0771 0.36
166.0612 C7H8N3O2+ 1 166.0611 0.69
172.0757 C11H10NO+ 2 172.0757 0.31
173.0711 C10H9N2O+ 1 173.0709 0.95
173.0824 C9H9N4+ 2 173.0822 1.11
174.0663 C9H8N3O+ 2 174.0662 0.37
174.0782 C10H10N2O+ 1 174.0788 -3.15
175.0503 C9H7N2O2+ 1 175.0502 0.33
176.0693 C8H8N4O+ 2 176.0693 0.33
179.0925 C8H11N4O+ 2 179.0927 -1.59
180.0767 C8H10N3O2+ 1 180.0768 -0.09
181.072 C7H9N4O2+ 1 181.072 -0.14
182.0604 C12H8NO+ 2 182.06 2.12
183.0678 C12H9NO+ 2 183.0679 -0.62
184.0758 C12H10NO+ 2 184.0757 0.56
185.071 C11H9N2O+ 1 185.0709 0.1
185.0836 C12H11NO+ 2 185.0835 0.33
186.079 C11H10N2O+ 1 186.0788 1.18
187.0868 C11H11N2O+ 1 187.0866 0.87
188.0822 C10H10N3O+ 2 188.0818 2.12
191.0928 C9H11N4O+ 2 191.0927 0.25
192.0772 C9H10N3O2+ 1 192.0768 2.44
195.0875 C8H11N4O2+ 1 195.0877 -0.8
197.0711 C12H9N2O+ 1 197.0709 1.04
197.1078 C13H13N2+ 1 197.1073 2.39
198.0802 C12H10N2O+ 1 198.0788 7.22
198.0915 C13H12NO+ 2 198.0913 0.89
199.0867 C12H11N2O+ 1 199.0866 0.47
200.082 C11H10N3O+ 2 200.0818 0.66
200.0944 C12H12N2O+ 1 200.0944 -0.27
201.1023 C12H13N2O+ 1 201.1022 0.21
202.0977 C11H12N3O+ 2 202.0975 0.85
203.0812 C11H11N2O2+ 1 203.0815 -1.42
209.1032 C9H13N4O2+ 1 209.1033 -0.53
210.0787 C13H10N2O+ 1 210.0788 -0.15
211.0862 C13H11N2O+ 1 211.0866 -1.92
212.0814 C12H10N3O+ 2 212.0818 -2.16
213.0663 C12H9N2O2+ 1 213.0659 1.99
213.09 C12H11N3O+ 2 213.0897 1.53
213.1022 C13H13N2O+ 1 213.1022 -0.13
214.0977 C12H12N3O+ 2 214.0975 1.2
215.1057 C12H13N3O+ 2 215.1053 1.86
215.1176 C13H15N2O+ 1 215.1179 -1.13
216.1131 C12H14N3O+ 2 216.1131 -0.24
223.1192 C10H15N4O2+ 1 223.119 0.91
224.0948 C14H12N2O+ 1 224.0944 1.82
225.1023 C14H13N2O+ 1 225.1022 0.14
228.077 C12H10N3O2+ 1 228.0768 1.01
228.1132 C13H14N3O+ 2 228.1131 0.24
229.1083 C12H13N4O+ 2 229.1084 -0.52
230.0924 C12H12N3O2+ 1 230.0924 -0.07
230.1291 C13H16N3O+ 1 230.1288 1.35
239.0925 C13H11N4O+ 2 239.0927 -0.88
240.0765 C13H10N3O2+ 1 240.0768 -1.08
240.1134 C14H14N3O+ 1 240.1131 0.92
242.1289 C14H16N3O+ 1 242.1288 0.4
244.1087 C13H14N3O2+ 1 244.1081 2.48
255.0879 C13H11N4O2+ 1 255.0877 1.08
256.0956 C13H12N4O2+ 1 256.0955 0.32
256.1313 C14H16N4O+ 1 256.1319 -2.09
257.1034 C13H13N4O2+ 1 257.1033 0.52
257.1395 C14H17N4O+ 1 257.1397 -0.82
267.1241 C15H15N4O+ 1 267.124 0.34
268.109 C15H14N3O2+ 1 268.1081 3.4
285.1348 C15H17N4O2+ 1 285.1346 0.83
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
53.0021 2452.1 2
56.0495 34156.5 27
68.0494 12260.2 10
69.0448 2510 2
70.0651 3330.1 2
79.0178 8535.5 6
79.0544 4472.4 3
80.0495 8195 6
81.0448 12745.6 10
82.0289 4003.2 3
82.0651 4343.6 3
83.0604 17918.8 14
85.076 3207.4 2
91.0541 4785.2 3
94.0651 4570.8 3
95.0491 4503.8 3
95.0604 11391.5 9
96.0555 3588.3 2
96.0808 6158.6 5
97.076 2785.9 2
105.0448 14286.3 11
106.0652 12213.2 9
107.0492 371879.8 303
107.0603 39441.1 32
108.0555 5935.6 4
109.0397 49623.6 40
109.076 11685.3 9
111.0917 169210.8 138
118.0401 5982 4
119.0244 3025.2 2
119.0491 34227.8 27
119.0606 5197.4 4
120.0445 57009.5 46
120.0556 60852.9 49
121.0284 130489.8 106
121.0761 14834.3 12
122.0602 45708.9 37
122.0713 110352.1 90
123.0556 2340.9 1
123.079 6131.9 5
123.0916 13601.4 11
124.087 296968.1 242
125.0713 2571.7 2
125.0949 5183.4 4
126.1026 98445.5 80
131.0492 5549.6 4
131.0606 9645.9 7
132.0445 110959.4 90
133.0399 4601.5 3
133.0522 62436.1 50
133.0641 4062 3
134.0352 3117.4 2
134.0601 51981.8 42
136.0507 6807.3 5
136.0757 5532.4 4
136.087 33257.8 27
136.112 6254.8 5
137.071 397358.4 324
146.0603 6059.2 4
146.0715 26186.4 21
147.0557 63122.2 51
147.0665 138477.4 113
148.0394 88618.6 72
148.0501 32944.6 26
148.0869 105099 85
149.0584 65329 53
149.0822 49070.8 40
150.0556 14793.4 12
150.0662 75445.3 61
151.0503 6950.8 5
151.0614 46861.9 38
152.0454 40900.6 33
152.0819 18715.1 15
156.081 2901.6 2
158.06 9744.3 7
159.0676 14489.6 11
160.0393 7418.8 6
160.0758 48294.4 39
161.0711 8345.7 6
161.0823 4379.6 3
162.0663 14765.4 12
163.0614 135473.1 110
163.0979 16272.8 13
164.082 41929.4 34
165.0771 4530.3 3
166.0612 72247 59
172.0757 31282.2 25
173.0711 34363.6 28
173.0824 18173.2 14
174.0663 265576.8 216
174.0782 13316.2 10
175.0503 230577.9 188
176.0693 175723.2 143
179.0925 12072.4 9
180.0767 19373.8 15
181.072 25034.4 20
182.0604 3803.8 3
183.0678 6625.9 5
184.0758 14964.6 12
185.071 9103.3 7
185.0836 9004.8 7
186.079 4107.2 3
187.0868 25846.3 21
188.0822 4788 3
191.0928 1223259.1 999
192.0772 11655.5 9
195.0875 8258.3 6
197.0711 22819.4 18
197.1078 8599.9 7
198.0802 5001.9 4
198.0915 24245 19
199.0867 195169.6 159
200.082 25947.5 21
200.0944 17544.3 14
201.1023 95534.8 78
202.0977 21439.8 17
203.0812 7589.6 6
209.1032 3889.6 3
210.0787 4740.3 3
211.0862 4036.5 3
212.0814 13106.9 10
213.0663 2853.2 2
213.09 19936.8 16
213.1022 7546.3 6
214.0977 36466.7 29
215.1057 10100.3 8
215.1176 57795 47
216.1131 25290.4 20
223.1192 17721.3 14
224.0948 2945.3 2
225.1023 252497 206
228.077 3120.3 2
228.1132 15385.4 12
229.1083 13776.9 11
230.0924 7750.6 6
230.1291 2707.4 2
239.0925 6717.4 5
240.0765 29445.3 24
240.1134 25408.3 20
242.1289 387150 316
244.1087 7024.5 5
255.0879 2774.7 2
256.0956 17174.1 14
256.1313 2635.5 2
257.1034 285722.1 233
257.1395 126969.1 103
267.1241 7906.5 6
268.109 11925 9
285.1348 505016.3 412
//
