ACCESSION: MSBNK-LCSB-LU085456
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 3829
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3828
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 NEGATIVE
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 15.142 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 253.0505
MS$FOCUSED_ION: PRECURSOR_M/Z 283.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2015744.592285
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: splash10-00nf-1930000000-abd77f61b2ce6b15dff2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0067 C3N2- 1 64.0067 -0.19
65.0146 C3HN2- 1 65.0145 0.51
90.0099 C4N3- 2 90.0098 1.06
93.0346 C6H5O- 2 93.0346 0.45
106.0411 C5H4N3- 2 106.0411 -0.1
117.0346 C8H5O- 2 117.0346 0.06
118.0299 C7H4NO- 2 118.0298 0.5
120.0204 C5H2N3O- 2 120.0203 0.53
130.0296 C8H4NO- 2 130.0298 -1.61
131.0377 C8H5NO- 2 131.0377 0.05
132.0455 C8H6NO- 2 132.0455 0.31
143.0251 C8H3N2O- 1 143.0251 0.43
144.0455 C9H6NO- 2 144.0455 0.43
145.0409 C8H5N2O- 1 145.0407 0.99
147.0564 C8H7N2O- 1 147.0564 -0.23
149.0469 C6H5N4O- 2 149.0469 0.26
155.0376 C10H5NO- 2 155.0377 -0.4
156.033 C9H4N2O- 1 156.0329 0.82
157.0407 C9H5N2O- 1 157.0407 -0.04
157.0524 C8H5N4- 2 157.052 2.46
159.0323 C9H5NO2- 2 159.0326 -1.7
169.041 C10H5N2O- 1 169.0407 1.38
170.0612 C11H8NO- 2 170.0611 0.39
171.0565 C10H7N2O- 1 171.0564 0.68
173.0356 C9H5N2O2- 1 173.0357 -0.03
182.0485 C11H6N2O- 1 182.0486 -0.18
183.0562 C11H7N2O- 1 183.0564 -0.83
184.0511 C10H6N3O- 2 184.0516 -2.7
185.0357 C10H5N2O2- 1 185.0357 0.01
186.0427 C10H6N2O2- 1 186.0435 -3.99
195.0562 C12H7N2O- 1 195.0564 -0.99
196.0642 C12H8N2O- 1 196.0642 -0.27
197.072 C12H9N2O- 1 197.072 -0.1
198.0563 C12H8NO2- 2 198.0561 1.33
198.0675 C11H8N3O- 2 198.0673 1.08
198.0796 C12H10N2O- 1 198.0799 -1.47
199.0509 C11H7N2O2- 1 199.0513 -2.02
199.0755 C11H9N3O- 2 199.0751 1.86
210.044 C12H6N2O2- 1 210.0435 2.71
211.039 C11H5N3O2- 1 211.0387 1.42
212.046 C11H6N3O2- 1 212.0466 -2.75
222.0677 C13H8N3O- 2 222.0673 1.74
223.0513 C13H7N2O2- 1 223.0513 0.06
224.0593 C13H8N2O2- 1 224.0591 0.61
225.0671 C13H9N2O2- 1 225.067 0.48
238.0491 C12H6N4O2- 1 238.0496 -2.09
253.0736 C13H9N4O2- 1 253.0731 1.8
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
64.0067 4870.2 61
65.0146 8825.4 110
90.0099 3711.3 46
93.0346 36106.6 452
106.0411 14641.2 183
117.0346 6794.2 85
118.0299 70320.5 881
120.0204 11702.2 146
130.0296 2130.9 26
131.0377 40717.9 510
132.0455 28210 353
143.0251 57010.3 714
144.0455 11574.9 145
145.0409 15882.7 199
147.0564 3491.2 43
149.0469 1857.2 23
155.0376 7322 91
156.033 21741.6 272
157.0407 16139.4 202
157.0524 1975.2 24
159.0323 2201.1 27
169.041 6344.1 79
170.0612 8836.6 110
171.0565 4388.2 55
173.0356 2833.1 35
182.0485 12647 158
183.0562 6393.2 80
184.0511 3108.3 38
185.0357 1981.8 24
186.0427 1986.4 24
195.0562 9500.5 119
196.0642 5300.3 66
197.072 23933.6 300
198.0563 2938.4 36
198.0675 3700.4 46
198.0796 2849.9 35
199.0509 2881.9 36
199.0755 2258.1 28
210.044 3159.7 39
211.039 2753 34
212.046 1916.5 24
222.0677 2949 36
223.0513 2149.3 26
224.0593 33739 423
225.0671 79668.8 999
238.0491 11948.5 149
253.0736 15491.2 194
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