ACCESSION: MSBNK-LCSB-LU085402
RECORD_TITLE: PharmaGSID_47263; LC-ESI-QFT; MS2; CE: 30; 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 7936
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7934
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 7027358.25
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: splash10-000i-0390000000-a5e0b038082346a75173
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.049 C7H7O+ 2 107.0491 -1.21
109.0398 C5H5N2O+ 1 109.0396 1.38
111.0917 C6H11N2+ 1 111.0917 0.05
119.0491 C8H7O+ 2 119.0491 -0.3
120.0445 C7H6NO+ 2 120.0444 1.03
121.0284 C7H5O2+ 2 121.0284 0.03
122.06 C7H8NO+ 2 122.06 -0.36
122.071 C6H8N3+ 2 122.0713 -1.89
123.0917 C7H11N2+ 1 123.0917 0.17
124.087 C6H10N3+ 2 124.0869 0.53
126.1026 C6H12N3+ 2 126.1026 0.27
132.0442 C8H6NO+ 2 132.0444 -1.12
133.0524 C8H7NO+ 2 133.0522 1.21
134.0601 C8H8NO+ 2 134.06 0.08
136.0871 C7H10N3+ 2 136.0869 0.99
137.071 C7H9N2O+ 1 137.0709 0.38
147.0553 C8H7N2O+ 1 147.0553 0.19
147.0664 C7H7N4+ 2 147.0665 -0.87
148.0398 C8H6NO2+ 2 148.0393 3.13
148.0506 C7H6N3O+ 2 148.0505 0.12
148.0869 C8H10N3+ 2 148.0869 -0.45
149.0584 C7H7N3O+ 2 149.0584 -0.07
150.0552 C8H8NO2+ 2 150.055 1.39
150.0659 C7H8N3O+ 2 150.0662 -1.68
151.0616 C6H7N4O+ 2 151.0614 0.99
152.0819 C7H10N3O+ 2 152.0818 0.28
160.0392 C9H6NO2+ 2 160.0393 -0.66
160.0759 C10H10NO+ 2 160.0757 1.2
163.0613 C7H7N4O+ 2 163.0614 -0.69
163.0983 C8H11N4+ 2 163.0978 2.81
164.082 C8H10N3O+ 2 164.0818 0.98
166.0616 C7H8N3O2+ 1 166.0611 2.71
173.0707 C10H9N2O+ 1 173.0709 -1.51
174.0662 C9H8N3O+ 2 174.0662 0.28
175.0503 C9H7N2O2+ 1 175.0502 0.33
176.0694 C8H8N4O+ 2 176.0693 0.93
187.0868 C11H11N2O+ 1 187.0866 1.28
191.0928 C9H11N4O+ 2 191.0927 0.17
198.0915 C13H12NO+ 2 198.0913 0.74
199.0866 C12H11N2O+ 1 199.0866 0.01
200.0946 C12H12N2O+ 1 200.0944 0.95
201.1022 C12H13N2O+ 1 201.1022 -0.09
202.0974 C11H12N3O+ 2 202.0975 -0.58
209.1039 C9H13N4O2+ 1 209.1033 2.82
213.0896 C12H11N3O+ 2 213.0897 -0.47
214.0973 C12H12N3O+ 2 214.0975 -1.08
215.1179 C13H15N2O+ 1 215.1179 0
223.1195 C10H15N4O2+ 1 223.119 2.62
225.1023 C14H13N2O+ 1 225.1022 0.08
240.0765 C13H10N3O2+ 1 240.0768 -1.14
240.1135 C14H14N3O+ 1 240.1131 1.62
242.1288 C14H16N3O+ 1 242.1288 0.21
244.1082 C13H14N3O2+ 1 244.1081 0.42
256.0964 C13H12N4O2+ 1 256.0955 3.42
257.1035 C13H13N4O2+ 1 257.1033 0.64
257.1396 C14H17N4O+ 1 257.1397 -0.34
267.1248 C15H15N4O+ 1 267.124 2.74
268.1085 C15H14N3O2+ 1 268.1081 1.81
285.1347 C15H17N4O2+ 1 285.1346 0.29
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
107.049 29747.6 7
109.0398 5125.4 1
111.0917 118920.5 30
119.0491 9022.7 2
120.0445 7904.6 2
121.0284 71188 18
122.06 9050.2 2
122.071 10759.8 2
123.0917 5470.8 1
124.087 89449.9 23
126.1026 37292.8 9
132.0442 15419.2 3
133.0524 6360.9 1
134.0601 16355.8 4
136.0871 22513.5 5
137.071 349329.3 89
147.0553 14361 3
147.0664 16345.8 4
148.0398 11536.3 2
148.0506 4185.9 1
148.0869 13058.1 3
149.0584 5844.6 1
150.0552 11929.5 3
150.0659 11415.6 2
151.0616 5292.2 1
152.0819 8089.8 2
160.0392 4138.6 1
160.0759 10987.9 2
163.0613 12574.1 3
163.0983 3966.8 1
164.082 5233.4 1
166.0616 4394.6 1
173.0707 4627.3 1
174.0662 36252.9 9
175.0503 199539.5 51
176.0694 19966 5
187.0868 5080.2 1
191.0928 800966.1 206
198.0915 4271.3 1
199.0866 98298.2 25
200.0946 5040.8 1
201.1022 34377.8 8
202.0974 4163 1
209.1039 5369.8 1
213.0896 5659 1
214.0973 7587.6 1
215.1179 31397.5 8
223.1195 13858.1 3
225.1023 124612.4 32
240.0765 5052.3 1
240.1135 7312.6 1
242.1288 891242.9 229
244.1082 9424.1 2
256.0964 7289.9 1
257.1035 180078.1 46
257.1396 177479.9 45
267.1248 5922.2 1
268.1085 15876.5 4
285.1347 3878729.2 999
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