ACCESSION: MSBNK-LCSB-LU085406
RECORD_TITLE: PharmaGSID_47263; LC-ESI-QFT; MS2; CE: 90; 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 7864
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7862
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8989537.125
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-3900000000-2a39be4e0bb464a83255
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.05
52.0182 C3H2N+ 1 52.0182 1.42
53.0022 C3HO+ 1 53.0022 0.77
53.0386 C4H5+ 1 53.0386 0.76
53.9974 C2NO+ 1 53.9974 0.03
54.0339 C3H4N+ 1 54.0338 0.51
55.0178 C3H3O+ 1 55.0178 -0.98
55.0291 C2H3N2+ 1 55.0291 0.49
55.0543 C4H7+ 1 55.0542 1.5
56.0495 C3H6N+ 1 56.0495 0.31
58.0652 C3H8N+ 1 58.0651 1.71
64.0181 C4H2N+ 1 64.0182 -1.77
65.0385 C5H5+ 1 65.0386 -0.45
66.0338 C4H4N+ 1 66.0338 -0.24
67.029 C3H3N2+ 1 67.0291 -0.37
67.0416 C4H5N+ 1 67.0417 -1.32
68.013 C3H2NO+ 1 68.0131 -0.79
68.0495 C4H6N+ 1 68.0495 -0.13
69.0447 C3H5N2+ 1 69.0447 -0.69
70.0651 C4H8N+ 1 70.0651 -0.87
77.0385 C6H5+ 1 77.0386 -0.9
77.9975 C4NO+ 1 77.9974 0.49
78.0338 C5H4N+ 1 78.0338 -0.21
79.0179 C5H3O+ 1 79.0178 0.12
79.0291 C4H3N2+ 1 79.0291 0.18
79.0542 C6H7+ 1 79.0542 -0.28
80.013 C4H2NO+ 1 80.0131 -0.55
80.0495 C5H6N+ 1 80.0495 -0.28
81.0335 C5H5O+ 1 81.0335 0.42
81.0447 C4H5N2+ 1 81.0447 0.29
82.0287 C4H4NO+ 1 82.0287 -0.15
82.0526 C4H6N2+ 1 82.0525 0.25
82.0652 C5H8N+ 1 82.0651 1.14
83.0604 C4H7N2+ 1 83.0604 0.02
84.0446 C4H6NO+ 1 84.0444 3.05
84.0681 C4H8N2+ 1 84.0682 -0.83
85.076 C4H9N2+ 1 85.076 -0.26
89.0386 C7H5+ 1 89.0386 0.62
91.0292 C5H3N2+ 1 91.0291 1.37
91.0543 C7H7+ 1 91.0542 0.47
92.0495 C6H6N+ 1 92.0495 0.18
93.0448 C5H5N2+ 1 93.0447 0.39
94.0285 C5H4NO+ 2 94.0287 -2.2
94.0405 C4H4N3+ 2 94.04 5.31
94.0526 C5H6N2+ 1 94.0525 0.33
94.0651 C6H8N+ 1 94.0651 0.14
95.0492 C6H7O+ 2 95.0491 0.22
95.0604 C5H7N2+ 1 95.0604 0.03
96.0444 C5H6NO+ 2 96.0444 -0.27
96.0556 C4H6N3+ 2 96.0556 0.09
96.0681 C5H8N2+ 1 96.0682 -1.21
96.0808 C6H10N+ 1 96.0808 -0.12
97.0396 C4H5N2O+ 1 97.0396 -0.05
97.0634 C4H7N3+ 2 97.0634 -0.66
103.0543 C8H7+ 1 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.41
105.0337 C7H5O+ 2 105.0335 1.95
105.0448 C6H5N2+ 1 105.0447 0.69
105.0698 C8H9+ 1 105.0699 -0.6
106.0402 C5H4N3+ 2 106.04 2.26
106.0525 C6H6N2+ 1 106.0525 -0.14
106.0652 C7H8N+ 1 106.0651 0.48
107.0491 C7H7O+ 2 107.0491 0
108.0442 C6H6NO+ 2 108.0444 -1.84
108.0556 C5H6N3+ 2 108.0556 -0.11
108.0679 C6H8N2+ 1 108.0682 -3.17
109.0397 C5H5N2O+ 1 109.0396 0.4
110.06 C6H8NO+ 2 110.06 -0.76
110.0713 C5H8N3+ 2 110.0713 0.6
111.0441 C6H7O2+ 2 111.0441 0.71
111.0917 C6H11N2+ 1 111.0917 0.4
115.0543 C9H7+ 1 115.0542 0.33
116.0494 C8H6N+ 1 116.0495 -0.99
117.045 C7H5N2+ 1 117.0447 2.4
117.0574 C8H7N+ 1 117.0573 0.68
117.0699 C9H9+ 1 117.0699 0.01
118.0651 C8H8N+ 1 118.0651 -0.32
119.0243 C6H3N2O+ 1 119.024 2.83
119.0492 C8H7O+ 2 119.0491 0.79
119.0604 C7H7N2+ 1 119.0604 -0.19
120.0444 C7H6NO+ 2 120.0444 0.46
120.0556 C6H6N3+ 2 120.0556 -0.33
121.0284 C7H5O2+ 2 121.0284 -0.1
121.0395 C6H5N2O+ 1 121.0396 -0.94
121.0758 C7H9N2+ 1 121.076 -1.83
122.0348 C5H4N3O+ 2 122.0349 -0.44
122.0601 C7H8NO+ 2 122.06 0.89
122.0712 C6H8N3+ 2 122.0713 -0.26
123.055 C6H7N2O+ 1 123.0553 -2.36
124.0507 C5H6N3O+ 2 124.0505 1.21
124.087 C6H10N3+ 2 124.0869 0.65
126.0424 C5H6N2O2+ 1 126.0424 -0.04
126.1027 C6H12N3+ 2 126.1026 1.17
127.0501 C5H7N2O2+ 1 127.0502 -0.86
128.0495 C9H6N+ 1 128.0495 0.01
128.0621 C10H8+ 1 128.0621 0.22
129.0448 C8H5N2+ 1 129.0447 0.52
129.0699 C10H9+ 1 129.0699 0.48
130.0401 C7H4N3+ 2 130.04 0.68
130.0653 C9H8N+ 1 130.0651 1.11
131.0492 C9H7O+ 2 131.0491 0.11
131.0604 C8H7N2+ 1 131.0604 0.56
131.0727 C9H9N+ 1 131.073 -1.91
132.0444 C8H6NO+ 2 132.0444 0.27
133.0521 C8H7NO+ 2 133.0522 -1.09
133.064 C7H7N3+ 2 133.0634 3.82
134.0349 C6H4N3O+ 2 134.0349 0.24
134.06 C8H8NO+ 2 134.06 -0.15
135.0554 C7H7N2O+ 1 135.0553 0.57
135.0668 C6H7N4+ 2 135.0665 2.25
136.0506 C6H6N3O+ 2 136.0505 0.72
136.0758 C8H10NO+ 2 136.0757 1.02
136.0871 C7H10N3+ 2 136.0869 1.44
137.0709 C7H9N2O+ 1 137.0709 -0.4
139.0498 C6H7N2O2+ 1 139.0502 -3.26
140.0496 C10H6N+ 1 140.0495 0.55
142.0653 C10H8N+ 1 142.0651 1.32
144.0445 C9H6NO+ 2 144.0444 0.65
144.0557 C8H6N3+ 2 144.0556 0.31
144.0807 C10H10N+ 1 144.0808 -0.47
145.0646 C10H9O+ 2 145.0648 -1.35
146.0601 C9H8NO+ 2 146.06 0.68
146.0709 C8H8N3+ 2 146.0713 -2.69
147.0554 C8H7N2O+ 1 147.0553 0.71
147.0664 C7H7N4+ 2 147.0665 -1.08
148.0393 C8H6NO2+ 2 148.0393 0.24
148.0748 C7H8N4+ 2 148.0743 2.86
148.0869 C8H10N3+ 2 148.0869 0.06
149.0583 C7H7N3O+ 2 149.0584 -0.27
149.0822 C7H9N4+ 2 149.0822 -0.01
150.0552 C8H8NO2+ 2 150.055 1.39
150.0664 C7H8N3O+ 2 150.0662 1.58
151.0503 C7H7N2O2+ 1 151.0502 0.91
151.0615 C6H7N4O+ 2 151.0614 0.69
152.0455 C6H6N3O2+ 1 152.0455 0.14
154.0663 C11H8N+ 1 154.0651 7.34
155.0606 C10H7N2+ 1 155.0604 1.61
155.0728 C11H9N+ 1 155.073 -0.77
156.0685 C10H8N2+ 1 156.0682 2.11
156.0809 C11H10N+ 1 156.0808 1.01
157.0514 C8H5N4+ 2 157.0509 3.41
157.0649 C11H9O+ 2 157.0648 0.77
157.0761 C10H9N2+ 1 157.076 0.75
158.0475 C9H6N2O+ 1 158.0475 -0.05
158.0594 C8H6N4+ 2 158.0587 4.17
159.0554 C9H7N2O+ 1 159.0553 0.73
159.068 C10H9NO+ 2 159.0679 0.61
160.0628 C9H8N2O+ 1 160.0631 -1.93
160.0758 C10H10NO+ 2 160.0757 0.72
161.0711 C9H9N2O+ 1 161.0709 0.94
162.0552 C9H8NO2+ 2 162.055 1.27
163.0615 C7H7N4O+ 2 163.0614 0.24
164.0818 C8H10N3O+ 2 164.0818 -0.04
165.0659 C8H9N2O2+ 1 165.0659 0.47
166.0606 C7H8N3O2+ 1 166.0611 -3.26
167.0731 C12H9N+ 1 167.073 0.64
168.081 C12H10N+ 1 168.0808 1.47
169.0513 C9H5N4+ 2 169.0509 2.7
169.0759 C11H9N2+ 1 169.076 -0.49
170.0599 C11H8NO+ 2 170.06 -0.62
170.0841 C11H10N2+ 1 170.0838 1.68
171.0552 C10H7N2O+ 1 171.0553 -0.32
172.0631 C10H8N2O+ 1 172.0631 0.15
172.0757 C11H10NO+ 2 172.0757 -0.23
173.071 C10H9N2O+ 1 173.0709 0.6
173.0797 C9H9N4+ 1 173.0822 -14.14
173.0835 C9H9N4+ 2 173.0822 7.73
174.0664 C9H8N3O+ 2 174.0662 1.24
174.0789 C10H10N2O+ 1 174.0788 0.79
176.0693 C8H8N4O+ 2 176.0693 0.15
182.0606 C12H8NO+ 2 182.06 3.21
182.0841 C12H10N2+ 1 182.0838 1.25
183.068 C12H9NO+ 2 183.0679 0.54
184.0633 C11H8N2O+ 1 184.0631 0.74
184.0756 C12H10NO+ 2 184.0757 -0.27
184.0853 C11H10N3+ 1 184.0869 -8.82
185.0711 C11H9N2O+ 1 185.0709 0.92
185.0833 C12H11NO+ 2 185.0835 -1.4
186.0664 C10H8N3O+ 2 186.0662 1.11
186.0789 C11H10N2O+ 1 186.0788 0.93
187.0743 C10H9N3O+ 2 187.074 1.29
187.0866 C11H11N2O+ 1 187.0866 0.13
195.0551 C12H7N2O+ 1 195.0553 -0.88
196.1 C13H12N2+ 1 196.0995 2.61
197.0716 C12H9N2O+ 1 197.0709 3.36
197.0811 C11H9N4+ 2 197.0822 -5.4
198.0666 C11H8N3O+ 2 198.0662 2.3
198.0786 C12H10N2O+ 1 198.0788 -0.64
199.0754 C13H11O2+ 2 199.0754 0.1
199.0866 C12H11N2O+ 1 199.0866 0.24
200.0819 C11H10N3O+ 2 200.0818 0.12
201.1022 C12H13N2O+ 1 201.1022 -0.24
209.0708 C13H9N2O+ 1 209.0709 -0.54
210.067 C14H10O2+ 2 210.0675 -2.46
210.079 C13H10N2O+ 1 210.0788 0.94
211.0869 C13H11N2O+ 1 211.0866 1.62
212.0817 C12H10N3O+ 2 212.0818 -0.65
214.0967 C12H12N3O+ 2 214.0975 -3.65
223.0867 C14H11N2O+ 1 223.0866 0.29
225.1021 C14H13N2O+ 1 225.1022 -0.67
226.098 C13H12N3O+ 2 226.0975 2.48
227.093 C12H11N4O+ 2 227.0927 1.3
228.1132 C13H14N3O+ 2 228.1131 0.11
PK$NUM_PEAK: 203
PK$PEAK: m/z int. rel.int.
50.0152 7083.8 6
52.0182 22577.7 19
53.0022 31283.2 26
53.0386 84552.1 71
53.9974 4671 3
54.0339 43824.3 37
55.0178 21912.9 18
55.0291 8375.1 7
55.0543 2372.8 2
56.0495 67020.1 56
58.0652 3194.7 2
64.0181 5048.7 4
65.0385 85177.1 72
66.0338 15850.5 13
67.029 32337.4 27
67.0416 12626.7 10
68.013 20276.5 17
68.0495 51825.9 43
69.0447 19015.8 16
70.0651 3629.9 3
77.0385 28189.9 23
77.9975 13374.3 11
78.0338 60341.2 51
79.0179 73326.1 62
79.0291 65414.3 55
79.0542 129400.7 109
80.013 15573.3 13
80.0495 57720.6 48
81.0335 8596.9 7
81.0447 98375.6 83
82.0287 24180.9 20
82.0526 15005.9 12
82.0652 10810.7 9
83.0604 61855.4 52
84.0446 2142 1
84.0681 4510 3
85.076 4785.8 4
89.0386 16947.7 14
91.0292 5451 4
91.0543 80743.1 68
92.0495 34065.5 28
93.0448 21235.2 18
94.0285 2587.7 2
94.0405 9417 7
94.0526 3492.2 2
94.0651 13939.7 11
95.0492 249081.6 211
95.0604 34902.9 29
96.0444 19326.5 16
96.0556 14857 12
96.0681 5069.8 4
96.0808 6157 5
97.0396 3369.1 2
97.0634 10665.3 9
103.0543 14806.4 12
104.0495 64315.9 54
105.0337 14969.6 12
105.0448 140760 119
105.0698 7381.9 6
106.0402 9797 8
106.0525 9947.5 8
106.0652 40323.3 34
107.0491 1177748.1 999
108.0442 2773 2
108.0556 38476.5 32
108.0679 2947.8 2
109.0397 288693.8 244
110.06 10950.6 9
110.0713 6916.8 5
111.0441 39870.3 33
111.0917 19988.3 16
115.0543 29521.7 25
116.0494 22510.9 19
117.045 3575.9 3
117.0574 17457.6 14
117.0699 5345.7 4
118.0651 15183.4 12
119.0243 10983.9 9
119.0492 63529.2 53
119.0604 29047.4 24
120.0444 141115 119
120.0556 97929.4 83
121.0284 80797.1 68
121.0395 52567.5 44
121.0758 10765.4 9
122.0348 12571.8 10
122.0601 29159.9 24
122.0712 45863.5 38
123.055 3333.8 2
124.0507 13077.9 11
124.087 13733.7 11
126.0424 7302.3 6
126.1027 5328.4 4
127.0501 8251.5 6
128.0495 6630.4 5
128.0621 11619.4 9
129.0448 8583.2 7
129.0699 6120.9 5
130.0401 8975.9 7
130.0653 10738.6 9
131.0492 42929.6 36
131.0604 12991.8 11
131.0727 3140.7 2
132.0444 264874.7 224
133.0521 153694 130
133.064 8751.2 7
134.0349 33594.8 28
134.06 67633.9 57
135.0554 3862 3
135.0668 4472 3
136.0506 29313.3 24
136.0758 3393.8 2
136.0871 4684.4 3
137.0709 18001.5 15
139.0498 2975.7 2
140.0496 7685.6 6
142.0653 9122.1 7
144.0445 15004.5 12
144.0557 11247.1 9
144.0807 7434.9 6
145.0646 5614.3 4
146.0601 49545.1 42
146.0709 21201.7 17
147.0554 31325.5 26
147.0664 29615.9 25
148.0393 67282.9 57
148.0748 6126 5
148.0869 10565.8 8
149.0583 27248.6 23
149.0822 5384.7 4
150.0552 3762 3
150.0664 6823.9 5
151.0503 5124.4 4
151.0615 10243.9 8
152.0455 406648.5 344
154.0663 12552.2 10
155.0606 12929.3 10
155.0728 5277.2 4
156.0685 5064.9 4
156.0809 7699.8 6
157.0514 10458.4 8
157.0649 8092.5 6
157.0761 7116.7 6
158.0475 3952.6 3
158.0594 26362 22
159.0554 8760.5 7
159.068 25351.8 21
160.0628 11486.1 9
160.0758 10019.1 8
161.0711 18735.1 15
162.0552 4212.2 3
163.0615 11093.6 9
164.0818 3594.2 3
165.0659 2307.7 1
166.0606 15448.5 13
167.0731 7642.5 6
168.081 4463.5 3
169.0513 3962.1 3
169.0759 6686.5 5
170.0599 12924.8 10
170.0841 3041.9 2
171.0552 9320.3 7
172.0631 6784.7 5
172.0757 39067.5 33
173.071 36277.5 30
173.0797 2836.8 2
173.0835 5917 5
174.0664 12560.2 10
174.0789 9866.5 8
176.0693 44362.7 37
182.0606 4421.8 3
182.0841 10242.4 8
183.068 21621.5 18
184.0633 3965.2 3
184.0756 24494.1 20
184.0853 3799 3
185.0711 29138.7 24
185.0833 7791.2 6
186.0664 7730.8 6
186.0789 5457.8 4
187.0743 3228.7 2
187.0866 15850.2 13
195.0551 4001.4 3
196.1 4533.8 3
197.0716 12564.3 10
197.0811 2694.3 2
198.0666 2252.4 1
198.0786 5997.2 5
199.0754 2641.4 2
199.0866 7781.4 6
200.0819 45878.2 38
201.1022 3633.9 3
209.0708 7486.8 6
210.067 3435.4 2
210.079 8388 7
211.0869 3368.8 2
212.0817 13788.8 11
214.0967 4127.9 3
223.0867 2748.8 2
225.1021 3483.8 2
226.098 4241.2 3
227.093 2877 2
228.1132 7225.9 6
//
