ACCESSION: MSBNK-LCSB-LU085405
RECORD_TITLE: PharmaGSID_47263; 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 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 7878
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7876
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 7002137.75
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-1900000000-3fd9e71f485f4b32e1bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.21
52.0182 C3H2N+ 1 52.0182 0.46
53.0022 C3HO+ 1 53.0022 -0.31
53.0386 C4H5+ 1 53.0386 -0.03
53.9975 C2NO+ 1 53.9974 0.74
54.0338 C3H4N+ 1 54.0338 0.02
55.018 C3H3O+ 1 55.0178 2
55.0291 C2H3N2+ 1 55.0291 -0.27
55.0541 C4H7+ 1 55.0542 -1.62
56.0495 C3H6N+ 1 56.0495 0.04
58.0652 C3H8N+ 1 58.0651 0.59
64.0182 C4H2N+ 1 64.0182 0.14
65.0385 C5H5+ 1 65.0386 -0.92
66.0338 C4H4N+ 1 66.0338 -0.59
67.029 C3H3N2+ 1 67.0291 -1.28
67.0416 C4H5N+ 1 67.0417 -1.21
68.0131 C3H2NO+ 1 68.0131 -0.57
68.0494 C4H6N+ 1 68.0495 -0.58
69.0447 C3H5N2+ 1 69.0447 -0.8
70.0652 C4H8N+ 1 70.0651 0.66
77.0384 C6H5+ 1 77.0386 -1.79
77.9975 C4NO+ 1 77.9974 0.49
78.0338 C5H4N+ 1 78.0338 0.28
79.0178 C5H3O+ 1 79.0178 -0.27
79.029 C4H3N2+ 1 79.0291 -0.59
79.0542 C6H7+ 1 79.0542 -0.47
80.0131 C4H2NO+ 1 80.0131 -0.36
80.0494 C5H6N+ 1 80.0495 -0.85
81.0335 C5H5O+ 1 81.0335 -0.05
81.0447 C4H5N2+ 1 81.0447 -0.27
82.0287 C4H4NO+ 1 82.0287 -0.15
82.0525 C4H6N2+ 1 82.0525 -0.87
82.0651 C5H8N+ 1 82.0651 0.22
83.0603 C4H7N2+ 1 83.0604 -0.35
84.0445 C4H6NO+ 1 84.0444 0.78
84.0681 C4H8N2+ 1 84.0682 -1.73
85.076 C4H9N2+ 1 85.076 0.01
89.0387 C7H5+ 1 89.0386 1.22
91.0291 C5H3N2+ 1 91.0291 -0.05
91.0542 C7H7+ 1 91.0542 -0.03
92.0494 C6H6N+ 1 92.0495 -0.32
93.0448 C5H5N2+ 1 93.0447 0.55
94.0289 C5H4NO+ 1 94.0287 1.85
94.0403 C4H4N3+ 2 94.04 3.36
94.0525 C5H6N2+ 1 94.0525 -0.72
94.0654 C6H8N+ 1 94.0651 2.57
95.0491 C6H7O+ 2 95.0491 -0.02
95.0604 C5H7N2+ 1 95.0604 -0.05
96.0442 C5H6NO+ 2 96.0444 -1.54
96.0556 C4H6N3+ 2 96.0556 -0.3
96.068 C5H8N2+ 1 96.0682 -1.6
96.0808 C6H10N+ 1 96.0808 0.03
97.0394 C4H5N2O+ 1 97.0396 -2.02
97.0635 C4H7N3+ 2 97.0634 0.36
97.0758 C5H9N2+ 1 97.076 -2.34
98.0714 C4H8N3+ 2 98.0713 1.47
103.0543 C8H7+ 1 103.0542 0.35
104.0494 C7H6N+ 1 104.0495 -0.32
105.0336 C7H5O+ 2 105.0335 0.57
105.0448 C6H5N2+ 1 105.0447 0.32
105.07 C8H9+ 1 105.0699 1.29
106.04 C5H4N3+ 2 106.04 0.24
106.0524 C6H6N2+ 1 106.0525 -1.08
106.0651 C7H8N+ 1 106.0651 -0.1
107.0491 C7H7O+ 2 107.0491 -0.22
108.0556 C5H6N3+ 2 108.0556 -0.11
108.0681 C6H8N2+ 1 108.0682 -0.7
109.0396 C5H5N2O+ 1 109.0396 0.05
109.076 C6H9N2+ 1 109.076 -0.09
110.06 C6H8NO+ 2 110.06 -0.42
110.0711 C5H8N3+ 2 110.0713 -1.21
111.0441 C6H7O2+ 2 111.0441 0.71
111.0917 C6H11N2+ 1 111.0917 -0.22
115.0542 C9H7+ 1 115.0542 0.2
116.0495 C8H6N+ 1 116.0495 0.26
117.0446 C7H5N2+ 1 117.0447 -1.38
117.0573 C8H7N+ 1 117.0573 -0.3
117.0699 C9H9+ 1 117.0699 0.07
118.0406 C6H4N3+ 2 118.04 5.68
118.0651 C8H8N+ 1 118.0651 0.13
119.024 C6H3N2O+ 1 119.024 -0.19
119.0492 C8H7O+ 2 119.0491 0.28
119.0602 C7H7N2+ 1 119.0604 -1.35
120.0445 C7H6NO+ 2 120.0444 0.84
120.0556 C6H6N3+ 2 120.0556 -0.2
121.0284 C7H5O2+ 2 121.0284 -0.29
121.0395 C6H5N2O+ 1 121.0396 -1.26
121.0761 C7H9N2+ 1 121.076 0.5
122.0348 C5H4N3O+ 2 122.0349 -0.57
122.0601 C7H8NO+ 2 122.06 0.45
122.0712 C6H8N3+ 2 122.0713 -0.39
123.0552 C6H7N2O+ 1 123.0553 -0.69
123.0793 C6H9N3+ 2 123.0791 1.31
123.0919 C7H11N2+ 1 123.0917 1.79
124.0505 C5H6N3O+ 2 124.0505 -0.63
124.087 C6H10N3+ 2 124.0869 0.35
125.0947 C6H11N3+ 2 125.0947 -0.24
126.0422 C5H6N2O2+ 1 126.0424 -1.74
126.1027 C6H12N3+ 2 126.1026 0.87
127.0504 C5H7N2O2+ 1 127.0502 1.36
128.0493 C9H6N+ 1 128.0495 -1.54
128.0617 C10H8+ 1 128.0621 -2.52
129.0447 C8H5N2+ 1 129.0447 -0.54
129.0699 C10H9+ 1 129.0699 -0.11
130.0401 C7H4N3+ 2 130.04 1.03
130.065 C9H8N+ 1 130.0651 -1.01
131.0492 C9H7O+ 2 131.0491 0.23
131.0603 C8H7N2+ 1 131.0604 -0.61
131.0726 C9H9N+ 1 131.073 -2.37
132.0444 C8H6NO+ 2 132.0444 -0.08
133.0397 C7H5N2O+ 1 133.0396 0.2
133.0519 C8H7NO+ 2 133.0522 -2.23
133.0636 C7H7N3+ 2 133.0634 1.42
134.0348 C6H4N3O+ 2 134.0349 -0.79
134.0599 C8H8NO+ 2 134.06 -0.72
135.0551 C7H7N2O+ 1 135.0553 -1.35
135.0666 C6H7N4+ 2 135.0665 0.78
136.0505 C6H6N3O+ 2 136.0505 -0.51
136.0756 C8H10NO+ 2 136.0757 -0.55
136.0869 C7H10N3+ 2 136.0869 -0.01
136.1121 C9H14N+ 1 136.1121 0.06
137.0709 C7H9N2O+ 1 137.0709 0.05
139.05 C6H7N2O2+ 1 139.0502 -1.17
140.0495 C10H6N+ 1 140.0495 -0.11
142.0654 C10H8N+ 1 142.0651 1.64
144.0444 C9H6NO+ 2 144.0444 0.12
144.0559 C8H6N3+ 2 144.0556 1.69
144.0805 C10H10N+ 1 144.0808 -1.63
145.0645 C10H9O+ 2 145.0648 -2.09
146.0602 C9H8NO+ 2 146.06 0.99
146.071 C8H8N3+ 2 146.0713 -1.54
147.0554 C8H7N2O+ 1 147.0553 0.81
147.0664 C7H7N4+ 2 147.0665 -0.66
148.0392 C8H6NO2+ 2 148.0393 -0.38
148.0505 C7H6N3O+ 2 148.0505 -0.4
148.0746 C7H8N4+ 2 148.0743 1.42
148.0868 C8H10N3+ 2 148.0869 -1.07
149.0584 C7H7N3O+ 2 149.0584 0.34
149.0823 C7H9N4+ 2 149.0822 1.02
150.0553 C8H8NO2+ 2 150.055 2.61
150.0661 C7H8N3O+ 2 150.0662 -0.46
151.0501 C7H7N2O2+ 1 151.0502 -0.4
151.0614 C6H7N4O+ 2 151.0614 -0.12
152.0454 C6H6N3O2+ 1 152.0455 -0.16
153.0696 C12H9+ 1 153.0699 -1.62
154.0654 C11H8N+ 1 154.0651 2.09
155.0604 C10H7N2+ 1 155.0604 0.24
155.0727 C11H9N+ 1 155.073 -1.55
156.0684 C10H8N2+ 1 156.0682 1.42
156.0808 C11H10N+ 1 156.0808 0.13
157.0511 C8H5N4+ 2 157.0509 1.17
157.0649 C11H9O+ 2 157.0648 0.48
157.0752 C10H9N2+ 1 157.076 -5.47
158.0477 C9H6N2O+ 1 158.0475 1.2
158.0594 C8H6N4+ 2 158.0587 4.17
159.0557 C9H7N2O+ 1 159.0553 2.84
159.0678 C10H9NO+ 2 159.0679 -0.54
160.0634 C9H8N2O+ 1 160.0631 1.69
160.0757 C10H10NO+ 2 160.0757 -0.04
161.071 C9H9N2O+ 1 161.0709 0.47
161.0826 C8H9N4+ 2 161.0822 2.63
162.0548 C9H8NO2+ 2 162.055 -0.71
162.0662 C8H8N3O+ 2 162.0662 0.21
163.0613 C7H7N4O+ 2 163.0614 -0.6
164.0817 C8H10N3O+ 2 164.0818 -0.88
165.0659 C8H9N2O2+ 1 165.0659 0.2
165.0775 C7H9N4O+ 2 165.0771 2.77
166.0608 C7H8N3O2+ 1 166.0611 -1.98
167.0728 C12H9N+ 1 167.073 -1.19
168.0809 C12H10N+ 1 168.0808 0.74
169.0508 C9H5N4+ 2 169.0509 -0.46
169.076 C11H9N2+ 1 169.076 -0.4
170.0602 C11H8NO+ 2 170.06 0.91
171.0552 C10H7N2O+ 1 171.0553 -0.58
172.0395 C10H6NO2+ 2 172.0393 1.42
172.0628 C10H8N2O+ 1 172.0631 -1.89
172.0756 C11H10NO+ 2 172.0757 -0.58
173.0709 C10H9N2O+ 1 173.0709 -0.02
173.0831 C9H9N4+ 2 173.0822 5.61
174.0662 C9H8N3O+ 2 174.0662 -0.07
174.0783 C10H10N2O+ 1 174.0788 -2.63
175.05 C9H7N2O2+ 1 175.0502 -0.98
175.0859 C10H11N2O+ 1 175.0866 -3.82
176.0692 C8H8N4O+ 2 176.0693 -0.28
180.0772 C8H10N3O2+ 1 180.0768 2.62
181.0725 C7H9N4O2+ 1 181.072 2.64
182.06 C12H8NO+ 2 182.06 -0.48
182.0838 C12H10N2+ 1 182.0838 -0.26
183.068 C12H9NO+ 2 183.0679 0.96
184.0637 C11H8N2O+ 1 184.0631 3.31
184.0755 C12H10NO+ 2 184.0757 -0.77
184.0853 C11H10N3+ 1 184.0869 -8.91
185.0709 C11H9N2O+ 1 185.0709 -0.23
185.0836 C12H11NO+ 2 185.0835 0.66
186.0661 C10H8N3O+ 2 186.0662 -0.53
186.0785 C11H10N2O+ 1 186.0788 -1.53
187.0865 C11H11N2O+ 1 187.0866 -0.52
188.082 C10H10N3O+ 2 188.0818 0.74
191.0927 C9H11N4O+ 2 191.0927 0.01
192.077 C9H10N3O2+ 1 192.0768 1.17
195.0555 C12H7N2O+ 1 195.0553 1.31
196.0753 C13H10NO+ 2 196.0757 -2.11
196.0994 C13H12N2+ 1 196.0995 -0.35
197.0709 C12H9N2O+ 1 197.0709 -0.05
197.1072 C13H13N2+ 1 197.1073 -0.79
198.0669 C11H8N3O+ 2 198.0662 3.38
198.0789 C12H10N2O+ 1 198.0788 0.67
198.0913 C13H12NO+ 2 198.0913 -0.34
199.0757 C13H11O2+ 2 199.0754 1.78
199.0864 C12H11N2O+ 1 199.0866 -0.84
200.0818 C11H10N3O+ 2 200.0818 -0.03
200.0938 C12H12N2O+ 1 200.0944 -3.17
201.1023 C12H13N2O+ 1 201.1022 0.51
202.0967 C11H12N3O+ 2 202.0975 -3.68
209.0708 C13H9N2O+ 1 209.0709 -0.54
210.0686 C14H10O2+ 2 210.0675 4.88
210.0786 C13H10N2O+ 1 210.0788 -0.65
211.0866 C13H11N2O+ 1 211.0866 0.1
212.0818 C12H10N3O+ 2 212.0818 -0.15
213.0656 C12H9N2O2+ 1 213.0659 -1.02
213.0897 C12H11N3O+ 2 213.0897 0.1
213.101 C13H13N2O+ 1 213.1022 -6
214.0971 C12H12N3O+ 2 214.0975 -1.65
215.1175 C13H15N2O+ 1 215.1179 -1.7
223.0869 C14H11N2O+ 1 223.0866 1.59
224.0941 C14H12N2O+ 1 224.0944 -1.45
225.1021 C14H13N2O+ 1 225.1022 -0.53
226.0971 C13H12N3O+ 2 226.0975 -1.5
227.0929 C12H11N4O+ 2 227.0927 0.69
228.0767 C12H10N3O2+ 1 228.0768 -0.19
228.1129 C13H14N3O+ 2 228.1131 -0.96
240.0768 C13H10N3O2+ 1 240.0768 0.06
240.1138 C14H14N3O+ 1 240.1131 2.76
242.1156 C13H14N4O+ 2 242.1162 -2.43
242.129 C14H16N3O+ 1 242.1288 0.71
255.0867 C13H11N4O2+ 1 255.0877 -3.71
257.1036 C13H13N4O2+ 1 257.1033 1.12
PK$NUM_PEAK: 237
PK$PEAK: m/z int. rel.int.
50.0152 2105.8 1
52.0182 8881 7
53.0022 15970.9 13
53.0386 37545.6 32
53.9975 2599 2
54.0338 27770.4 24
55.018 6159 5
55.0291 6574.7 5
55.0541 4735.1 4
56.0495 82908.6 72
58.0652 2694.4 2
64.0182 2523 2
65.0385 21837.9 19
66.0338 9787.5 8
67.029 14628 12
67.0416 8344.7 7
68.0131 8335.3 7
68.0494 45847.3 40
69.0447 14328.6 12
70.0652 4231.3 3
77.0384 11282.1 9
77.9975 2400.1 2
78.0338 20850.2 18
79.0178 73538.8 64
79.029 40449.5 35
79.0542 65178.6 56
80.0131 11550.5 10
80.0494 50273.6 43
81.0335 6641.3 5
81.0447 73547.9 64
82.0287 17642.8 15
82.0525 10343.2 9
82.0651 12516.6 10
83.0603 61733.9 53
84.0445 3739.7 3
84.0681 3816.2 3
85.076 8442.2 7
89.0387 5160.5 4
91.0291 3323.8 2
91.0542 39887.4 34
92.0494 19392.3 16
93.0448 17588.2 15
94.0289 3243.9 2
94.0403 8759.8 7
94.0525 3483.2 3
94.0654 11778 10
95.0491 105688.8 92
95.0604 42451.5 37
96.0442 10534.3 9
96.0556 19396.1 16
96.068 3526.4 3
96.0808 5739.7 5
97.0394 2652.4 2
97.0635 8168.1 7
97.0758 2595.2 2
98.0714 3563.8 3
103.0543 4624.4 4
104.0494 36963.7 32
105.0336 5793.6 5
105.0448 91161.9 79
105.07 7447.6 6
106.04 5958.8 5
106.0524 8491.8 7
106.0651 30406.4 26
107.0491 1144295.8 999
108.0556 30087.6 26
108.0681 5754.1 5
109.0396 267796.2 233
109.076 25833.9 22
110.06 6299.1 5
110.0711 6986 6
111.0441 14210.3 12
111.0917 64370.9 56
115.0542 17232.8 15
116.0495 8426.9 7
117.0446 3231.1 2
117.0573 7172.9 6
117.0699 4583.3 4
118.0406 19637 17
118.0651 6553.7 5
119.024 18910.9 16
119.0492 68114.9 59
119.0602 28531.2 24
120.0445 115149.6 100
120.0556 173816.8 151
121.0284 87446.9 76
121.0395 29720.3 25
121.0761 16366 14
122.0348 17299.3 15
122.0601 54598.5 47
122.0712 92723.4 80
123.0552 6528 5
123.0793 2718 2
123.0919 3301.5 2
124.0505 12240.2 10
124.087 62022.2 54
125.0947 6018.1 5
126.0422 4425.3 3
126.1027 19908.1 17
127.0504 8501.1 7
128.0493 2424.3 2
128.0617 2915.3 2
129.0447 6851.7 5
129.0699 8574.8 7
130.0401 2812.2 2
130.065 10698.6 9
131.0492 24886.1 21
131.0603 15392 13
131.0726 2214.4 1
132.0444 257584.2 224
133.0397 8646.6 7
133.0519 168804 147
133.0636 11885.7 10
134.0348 30318.1 26
134.0599 66148.1 57
135.0551 2687.5 2
135.0666 3501.1 3
136.0505 32003.8 27
136.0756 6938.1 6
136.0869 9026.9 7
136.1121 2233.5 1
137.0709 71582.1 62
139.05 4166.9 3
140.0495 3827.8 3
142.0654 6274.9 5
144.0444 12315.2 10
144.0559 7762.3 6
144.0805 6673.3 5
145.0645 8231.3 7
146.0602 45994.8 40
146.071 44038.5 38
147.0554 63150.7 55
147.0664 71735 62
148.0392 128030.4 111
148.0505 8822.2 7
148.0746 10514.4 9
148.0868 33516.3 29
149.0584 62263.7 54
149.0823 17086.6 14
150.0553 10558.5 9
150.0661 24199.6 21
151.0501 9992.7 8
151.0614 23408.5 20
152.0454 425312 371
153.0696 3707.2 3
154.0654 7015.2 6
155.0604 7240.9 6
155.0727 3824 3
156.0684 3769.9 3
156.0808 8844.3 7
157.0511 5970.7 5
157.0649 4497.1 3
157.0752 2859.3 2
158.0477 4899.7 4
158.0594 25772.3 22
159.0557 13256 11
159.0678 32333.3 28
160.0634 11111.5 9
160.0757 22739.2 19
161.071 27076.8 23
161.0826 6323.7 5
162.0548 5076.1 4
162.0662 6459.4 5
163.0613 57854.8 50
164.0817 17248.1 15
165.0659 2823.3 2
165.0775 5217.6 4
166.0608 44628.3 38
167.0728 5516.2 4
168.0809 2409.8 2
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//
