ACCESSION: MSBNK-LCSB-LU085453
RECORD_TITLE: PharmaGSID_47263; LC-ESI-QFT; MS2; CE: 45; 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 3836
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3834
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 15.141 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 283.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2223709.018555
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: splash10-0f89-0290000000-6b82a544e3ff4b396366
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0346 C6H5O- 2 93.0346 -0.32
106.041 C5H4N3- 2 106.0411 -0.93
117.0344 C8H5O- 2 117.0346 -1.36
118.0299 C7H4NO- 2 118.0298 0.2
120.0203 C5H2N3O- 2 120.0203 -0.58
130.0297 C8H4NO- 2 130.0298 -1.02
131.0376 C8H5NO- 2 131.0377 -0.41
132.0455 C8H6NO- 2 132.0455 0.31
134.0724 C7H8N3- 2 134.0724 -0.12
144.0455 C9H6NO- 2 144.0455 -0.21
157.0534 C10H7NO- 2 157.0533 0.79
158.0484 C9H6N2O- 1 158.0486 -1.01
159.0325 C9H5NO2- 2 159.0326 -0.67
160.0402 C9H6NO2- 2 160.0404 -1.12
162.0549 C7H6N4O- 2 162.0547 0.9
173.0358 C9H5N2O2- 1 173.0357 0.68
175.0626 C8H7N4O- 2 175.0625 0.26
183.0684 C12H9NO- 2 183.069 -3.34
185.0362 C10H5N2O2- 1 185.0357 3.23
186.0441 C10H6N2O2- 1 186.0435 3.31
187.051 C10H7N2O2- 1 187.0513 -1.59
190.0859 C9H10N4O- 2 190.086 -0.81
198.0803 C12H10N2O- 1 198.0799 2
199.0753 C11H9N3O- 2 199.0751 0.72
199.0876 C12H11N2O- 1 199.0877 -0.45
211.0751 C12H9N3O- 2 211.0751 -0.19
212.0834 C12H10N3O- 2 212.0829 2.05
225.0669 C13H9N2O2- 1 225.067 -0.02
228.114 C13H14N3O- 1 228.1142 -0.82
237.0783 C13H9N4O- 2 237.0782 0.45
239.0574 C12H7N4O2- 1 239.0574 -0.08
253.0731 C13H9N4O2- 1 253.0731 -0.03
254.081 C13H10N4O2- 1 254.0809 0.1
255.0887 C13H11N4O2- 1 255.0887 -0.19
255.125 C14H15N4O- 1 255.1251 -0.34
267.0887 C14H11N4O2- 1 267.0887 -0.07
283.12 C15H15N4O2- 1 283.12 -0.05
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
93.0346 56287.6 114
106.041 14459.1 29
117.0344 2161.9 4
118.0299 8580.1 17
120.0203 25070 51
130.0297 8031.7 16
131.0376 200834.2 409
132.0455 4067.7 8
134.0724 3875.2 7
144.0455 7338.2 14
157.0534 2155.9 4
158.0484 3051.7 6
159.0325 25361.9 51
160.0402 2463.3 5
162.0549 4929.4 10
173.0358 4043.4 8
175.0626 8109.4 16
183.0684 2173.1 4
185.0362 3472.4 7
186.0441 2427.3 4
187.051 1774.9 3
190.0859 10881.3 22
198.0803 3533 7
199.0753 9818.1 19
199.0876 5015.4 10
211.0751 3202.1 6
212.0834 13946.8 28
225.0669 21260.7 43
228.114 28604.6 58
237.0783 7327.2 14
239.0574 2589.4 5
253.0731 490441.3 999
254.081 116938.2 238
255.0887 115815.6 235
255.125 7037 14
267.0887 5794.5 11
283.12 408333.3 831
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