ACCESSION: MSBNK-LCSB-LU085404
RECORD_TITLE: PharmaGSID_47263; 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 854
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7899
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7897
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.040 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 285.1346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7902312.09375
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: splash10-0ab9-0900000000-2ad3f4ea82911fa03ce7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 2.72
53.0021 C3HO+ 1 53.0022 -0.96
53.0386 C4H5+ 1 53.0386 0.53
54.0338 C3H4N+ 1 54.0338 0.16
55.029 C2H3N2+ 1 55.0291 -1.8
56.0131 C2H2NO+ 1 56.0131 0.25
56.0495 C3H6N+ 1 56.0495 -0.17
65.0385 C5H5+ 1 65.0386 -0.54
66.0337 C4H4N+ 1 66.0338 -1.82
67.029 C3H3N2+ 1 67.0291 -1.48
67.0417 C4H5N+ 1 67.0417 0.19
67.0543 C5H7+ 1 67.0542 0.61
68.0132 C3H2NO+ 1 68.0131 1.83
68.0494 C4H6N+ 1 68.0495 -0.54
69.0446 C3H5N2+ 1 69.0447 -1.42
70.0651 C4H8N+ 1 70.0651 -1.04
77.0385 C6H5+ 1 77.0386 -1.57
78.0337 C5H4N+ 1 78.0338 -1.46
79.0178 C5H3O+ 1 79.0178 -0.07
79.029 C4H3N2+ 1 79.0291 -1.17
79.0542 C6H7+ 1 79.0542 -0.76
80.013 C4H2NO+ 1 80.0131 -1.2
80.0494 C5H6N+ 1 80.0495 -0.83
81.0447 C4H5N2+ 1 81.0447 -0.37
82.0288 C4H4NO+ 1 82.0287 0.24
82.0525 C4H6N2+ 1 82.0525 -0.57
82.0651 C5H8N+ 1 82.0651 -0.7
83.0603 C4H7N2+ 1 83.0604 -0.51
84.0444 C4H6NO+ 1 84.0444 0.25
91.0542 C7H7+ 1 91.0542 -0.59
92.0495 C6H6N+ 1 92.0495 -0.04
93.0447 C5H5N2+ 1 93.0447 -0.23
94.0652 C6H8N+ 1 94.0651 0.58
95.0492 C6H7O+ 2 95.0491 0.74
95.0603 C5H7N2+ 1 95.0604 -0.49
96.0444 C5H6NO+ 2 96.0444 0.48
96.0556 C4H6N3+ 2 96.0556 -0.35
96.0681 C5H8N2+ 1 96.0682 -0.62
97.0635 C4H7N3+ 2 97.0634 0.23
97.0761 C5H9N2+ 1 97.076 1.15
103.0546 C8H7+ 1 103.0542 3.73
104.0494 C7H6N+ 1 104.0495 -0.41
105.0448 C6H5N2+ 1 105.0447 0.6
106.0406 C5H4N3+ 2 106.04 5.84
106.0525 C6H6N2+ 1 106.0525 -0.3
106.0651 C7H8N+ 1 106.0651 -0.18
107.0491 C7H7O+ 2 107.0491 -0.09
107.0601 C6H7N2+ 1 107.0604 -2.18
108.0556 C5H6N3+ 2 108.0556 -0.12
108.0683 C6H8N2+ 1 108.0682 0.56
109.0396 C5H5N2O+ 1 109.0396 0.04
109.076 C6H9N2+ 1 109.076 0.1
110.0602 C6H8NO+ 2 110.06 1.37
110.0714 C5H8N3+ 2 110.0713 0.92
111.0917 C6H11N2+ 1 111.0917 0.1
115.0542 C9H7+ 1 115.0542 0.04
116.0492 C8H6N+ 1 116.0495 -2.33
117.0571 C8H7N+ 1 117.0573 -1.43
118.04 C6H4N3+ 2 118.04 0.34
119.024 C6H3N2O+ 1 119.024 0.3
119.0492 C8H7O+ 2 119.0491 0.18
119.0602 C7H7N2+ 1 119.0604 -1.57
120.0445 C7H6NO+ 2 120.0444 0.62
120.0556 C6H6N3+ 2 120.0556 -0.23
121.0284 C7H5O2+ 2 121.0284 0
121.0395 C6H5N2O+ 1 121.0396 -1.47
121.076 C7H9N2+ 1 121.076 0.04
122.0346 C5H4N3O+ 2 122.0349 -1.96
122.0601 C7H8NO+ 2 122.06 0.62
122.0712 C6H8N3+ 2 122.0713 -0.53
123.0553 C6H7N2O+ 1 123.0553 0.36
123.0791 C6H9N3+ 2 123.0791 -0.19
123.0917 C7H11N2+ 1 123.0917 0.04
124.0506 C5H6N3O+ 2 124.0505 0.65
124.0869 C6H10N3+ 2 124.0869 0.09
125.0948 C6H11N3+ 2 125.0947 0.73
126.1025 C6H12N3+ 2 126.1026 -0.21
127.0501 C5H7N2O2+ 1 127.0502 -1.03
129.0697 C10H9+ 1 129.0699 -1.46
131.0491 C9H7O+ 2 131.0491 -0.05
131.0604 C8H7N2+ 1 131.0604 0.28
132.0444 C8H6NO+ 2 132.0444 0
133.052 C8H7NO+ 2 133.0522 -1.58
133.064 C7H7N3+ 2 133.0634 4.01
134.0349 C6H4N3O+ 2 134.0349 -0.03
134.06 C8H8NO+ 2 134.06 -0.64
136.0505 C6H6N3O+ 2 136.0505 0.02
136.0757 C8H10NO+ 2 136.0757 -0.25
136.0868 C7H10N3+ 2 136.0869 -0.72
137.071 C7H9N2O+ 1 137.0709 0.13
138.1024 C7H12N3+ 2 138.1026 -1.55
144.0444 C9H6NO+ 2 144.0444 -0.1
144.0559 C8H6N3+ 2 144.0556 2
145.0645 C10H9O+ 2 145.0648 -1.89
146.0604 C9H8NO+ 2 146.06 2.65
146.0712 C8H8N3+ 2 146.0713 -0.6
147.0555 C8H7N2O+ 1 147.0553 1.74
147.0664 C7H7N4+ 2 147.0665 -0.87
148.0393 C8H6NO2+ 2 148.0393 0.14
148.0498 C7H6N3O+ 2 148.0505 -5.14
148.0869 C8H10N3+ 2 148.0869 -0.15
149.0584 C7H7N3O+ 2 149.0584 0.03
149.082 C7H9N4+ 2 149.0822 -0.93
150.0557 C8H8NO2+ 2 150.055 4.65
150.0662 C7H8N3O+ 2 150.0662 0.05
151.0509 C7H7N2O2+ 1 151.0502 4.35
151.0613 C6H7N4O+ 2 151.0614 -0.62
152.0454 C6H6N3O2+ 1 152.0455 -0.16
152.082 C7H10N3O+ 2 152.0818 1.19
156.081 C11H10N+ 1 156.0808 1.52
157.0649 C11H9O+ 2 157.0648 0.4
158.0478 C9H6N2O+ 1 158.0475 2
158.0598 C10H8NO+ 2 158.06 -1.79
159.0557 C9H7N2O+ 1 159.0553 2.68
159.0678 C10H9NO+ 2 159.0679 -0.7
160.0633 C9H8N2O+ 1 160.0631 0.87
160.0755 C10H10NO+ 2 160.0757 -1.15
161.0709 C9H9N2O+ 1 161.0709 -0.07
161.0822 C8H9N4+ 2 161.0822 -0.09
162.0549 C9H8NO2+ 2 162.055 -0.48
162.0661 C8H8N3O+ 2 162.0662 -0.69
163.0614 C7H7N4O+ 2 163.0614 -0.28
163.0977 C8H11N4+ 2 163.0978 -0.61
164.0818 C8H10N3O+ 2 164.0818 -0.27
165.0772 C7H9N4O+ 2 165.0771 0.69
166.061 C7H8N3O2+ 1 166.0611 -0.37
169.0513 C9H5N4+ 2 169.0509 2.48
169.0763 C11H9N2+ 1 169.076 1.91
170.0601 C11H8NO+ 2 170.06 0.15
170.0839 C11H10N2+ 1 170.0838 0.3
171.0555 C10H7N2O+ 1 171.0553 0.99
172.0631 C10H8N2O+ 1 172.0631 0.12
172.0757 C11H10NO+ 2 172.0757 -0.17
173.0711 C10H9N2O+ 1 173.0709 0.66
173.0829 C11H11NO+ 2 173.0835 -3.76
174.0662 C9H8N3O+ 2 174.0662 0.08
174.0784 C10H10N2O+ 1 174.0788 -1.87
175.0503 C9H7N2O2+ 1 175.0502 0.3
176.0692 C8H8N4O+ 2 176.0693 -0.22
179.0925 C8H11N4O+ 2 179.0927 -1.53
180.0764 C8H10N3O2+ 1 180.0768 -1.81
181.0721 C7H9N4O2+ 1 181.072 0.43
182.0602 C12H8NO+ 2 182.06 0.67
182.0838 C12H10N2+ 1 182.0838 -0.45
183.0678 C12H9NO+ 2 183.0679 -0.23
184.0758 C12H10NO+ 2 184.0757 0.62
185.0711 C11H9N2O+ 1 185.0709 0.74
185.0836 C12H11NO+ 2 185.0835 0.48
186.0656 C10H8N3O+ 2 186.0662 -3.25
186.079 C11H10N2O+ 1 186.0788 1.16
186.0916 C12H12NO+ 2 186.0913 1.31
187.0866 C11H11N2O+ 1 187.0866 -0.04
188.0818 C10H10N3O+ 2 188.0818 -0.09
191.0927 C9H11N4O+ 2 191.0927 -0.24
192.0769 C9H10N3O2+ 1 192.0768 0.52
192.1008 C9H12N4O+ 2 192.1006 1.37
195.0882 C8H11N4O2+ 1 195.0877 2.95
197.071 C12H9N2O+ 1 197.0709 0.49
197.0819 C11H9N4+ 2 197.0822 -1.31
197.1074 C13H13N2+ 1 197.1073 0.29
198.0789 C12H10N2O+ 1 198.0788 0.9
198.0914 C13H12NO+ 2 198.0913 0.35
199.0865 C12H11N2O+ 1 199.0866 -0.23
200.082 C11H10N3O+ 2 200.0818 0.57
200.0944 C12H12N2O+ 1 200.0944 0.1
201.1021 C12H13N2O+ 1 201.1022 -0.63
202.0974 C11H12N3O+ 2 202.0975 -0.44
203.0816 C11H11N2O2+ 1 203.0815 0.29
208.0757 C14H10NO+ 2 208.0757 0.13
209.0708 C13H9N2O+ 1 209.0709 -0.49
210.0786 C13H10N2O+ 1 210.0788 -0.82
211.0864 C13H11N2O+ 1 211.0866 -1.08
212.0816 C12H10N3O+ 2 212.0818 -0.97
213.0655 C12H9N2O2+ 1 213.0659 -1.77
213.0899 C12H11N3O+ 2 213.0897 0.92
213.1023 C13H13N2O+ 1 213.1022 0.41
214.0976 C12H12N3O+ 2 214.0975 0.37
215.1063 C14H15O2+ 2 215.1067 -1.73
215.1177 C13H15N2O+ 1 215.1179 -0.96
216.1129 C12H14N3O+ 2 216.1131 -1.27
225.1021 C14H13N2O+ 1 225.1022 -0.83
226.0971 C13H12N3O+ 2 226.0975 -1.67
227.1051 C13H13N3O+ 2 227.1053 -0.83
228.077 C12H10N3O2+ 1 228.0768 1.04
228.1128 C13H14N3O+ 2 228.1131 -1.6
229.1086 C12H13N4O+ 2 229.1084 0.9
230.0927 C12H12N3O2+ 1 230.0924 1.28
230.129 C13H16N3O+ 1 230.1288 0.78
239.0928 C13H11N4O+ 2 239.0927 0.32
240.0767 C13H10N3O2+ 1 240.0768 -0.08
240.1133 C14H14N3O+ 1 240.1131 0.58
242.1287 C14H16N3O+ 1 242.1288 -0.2
255.0882 C13H11N4O2+ 1 255.0877 2.34
256.095 C13H12N4O2+ 1 256.0955 -2
257.1033 C13H13N4O2+ 1 257.1033 -0.13
257.1392 C14H17N4O+ 1 257.1397 -1.94
268.1084 C15H14N3O2+ 1 268.1081 1.37
285.1345 C15H17N4O2+ 1 285.1346 -0.51
PK$NUM_PEAK: 198
PK$PEAK: m/z int. rel.int.
52.0183 2310 2
53.0021 3989.9 4
53.0386 7868.7 8
54.0338 9400.2 9
55.029 2431.6 2
56.0131 4377.6 4
56.0495 77121.4 79
65.0385 5412.7 5
66.0337 3407.6 3
67.029 2529.7 2
67.0417 4186.7 4
67.0543 3204.7 3
68.0132 3077.9 3
68.0494 28487.8 29
69.0446 7516 7
70.0651 6028.1 6
77.0385 5020.2 5
78.0337 6429.6 6
79.0178 50376.4 52
79.029 15377 15
79.0542 26547.3 27
80.013 6003 6
80.0494 37820.2 39
81.0447 47498.1 49
82.0288 13281.8 13
82.0525 5456.3 5
82.0651 10269.5 10
83.0603 48070 49
84.0444 4296.9 4
91.0542 5517.8 5
92.0495 8817.6 9
93.0447 7549.4 7
94.0652 14512.5 15
95.0492 36173 37
95.0603 33792.2 34
96.0444 6638.3 6
96.0556 15710.6 16
96.0681 3481.1 3
97.0635 4268.8 4
97.0761 3521.5 3
103.0546 2613.8 2
104.0494 20090.7 20
105.0448 47255.1 48
106.0406 2784.3 2
106.0525 2497.7 2
106.0651 25839.8 26
107.0491 966188.2 999
107.0601 62003.7 64
108.0556 21039.9 21
108.0683 5609 5
109.0396 179450.7 185
109.076 30899.6 31
110.0602 4487 4
110.0714 3103.6 3
111.0917 115394.9 119
115.0542 9855.8 10
116.0492 3933.6 4
117.0571 2970.8 3
118.04 18840.5 19
119.024 16107 16
119.0492 53782.2 55
119.0602 21531.2 22
120.0445 91070.5 94
120.0556 179491.7 185
121.0284 126058.8 130
121.0395 9104.9 9
121.076 28434.7 29
122.0346 14243.1 14
122.0601 87704.2 90
122.0712 154619.8 159
123.0553 4321.6 4
123.0791 10620.8 10
123.0917 6567.9 6
124.0506 15195.9 15
124.0869 208686.4 215
125.0948 6416.5 6
126.1025 67397.4 69
127.0501 12398.1 12
129.0697 4854.8 5
131.0491 10421.8 10
131.0604 18561 19
132.0444 225914.2 233
133.052 146789.4 151
133.064 9360.7 9
134.0349 15761.3 16
134.06 74350.5 76
136.0505 18068.2 18
136.0757 6838.4 7
136.0868 22439.2 23
137.071 222144.1 229
138.1024 3049.1 3
144.0444 13135.1 13
144.0559 3680.3 3
145.0645 3865.1 3
146.0604 24446.9 25
146.0712 56575.2 58
147.0555 94265.9 97
147.0664 159510.6 164
148.0393 166320.5 171
148.0498 33986.4 35
148.0869 92783.9 95
149.0584 109008.3 112
149.082 42041.5 43
150.0557 17672.9 18
150.0662 76917.9 79
151.0509 16757.7 17
151.0613 65613.9 67
152.0454 276442.3 285
152.082 15670.5 16
156.081 5454.7 5
157.0649 3814 3
158.0478 3681.6 3
158.0598 25943.3 26
159.0557 13623.8 14
159.0678 27404.3 28
160.0633 7418.9 7
160.0755 46443.4 48
161.0709 28107.2 29
161.0822 11900.5 12
162.0549 6502.9 6
162.0661 16964.8 17
163.0614 179918.9 186
163.0977 9751 10
164.0818 45193.1 46
165.0772 7553.3 7
166.061 89079 92
169.0513 2979.1 3
169.0763 3464.8 3
170.0601 10568.5 10
170.0839 2493.8 2
171.0555 3927.9 4
172.0631 5431.4 5
172.0757 68010.7 70
173.0711 93027.7 96
173.0829 25111.2 25
174.0662 223255.1 230
174.0784 20359.1 21
175.0503 67313.3 69
176.0692 248259.7 256
179.0925 5732.5 5
180.0764 24322.8 25
181.0721 31843.6 32
182.0602 6443 6
182.0838 13512.9 13
183.0678 19430.2 20
184.0758 30211.9 31
185.0711 37553.8 38
185.0836 26990.8 27
186.0656 3087.8 3
186.079 7344.5 7
186.0916 3270.9 3
187.0866 39547.4 40
188.0818 16297.8 16
191.0927 251144.9 259
192.0769 11115.6 11
192.1008 4815.3 4
195.0882 8477.6 8
197.071 23005.3 23
197.0819 3655.5 3
197.1074 25275.1 26
198.0789 13903.3 14
198.0914 19416.3 20
199.0865 88181.2 91
200.082 40523.9 41
200.0944 16055 16
201.1021 66440.9 68
202.0974 19307.7 19
203.0816 3633.6 3
208.0757 4893.7 5
209.0708 4495.8 4
210.0786 18770.2 19
211.0864 5518 5
212.0816 26722.4 27
213.0655 5379.8 5
213.0899 24839.1 25
213.1023 7823.2 8
214.0976 35183 36
215.1063 5159.3 5
215.1177 24806.3 25
216.1129 10665.6 11
225.1021 86916.2 89
226.0971 3894.9 4
227.1051 4307.7 4
228.077 2647.2 2
228.1128 33363.6 34
229.1086 8322.7 8
230.0927 4714.8 4
230.129 3456.8 3
239.0928 6318.5 6
240.0767 18420.8 19
240.1133 9933.8 10
242.1287 57228.5 59
255.0882 4538.7 4
256.095 4468.2 4
257.1033 60340.4 62
257.1392 16975.4 17
268.1084 3122.9 3
285.1345 17583 18
//
