ACCESSION: MSBNK-LCSB-LU085454
RECORD_TITLE: PharmaGSID_47263; LC-ESI-QFT; MS2; CE: 60; 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 3814
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3813
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2863404.864746
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: splash10-0udi-0590000000-c667a1120c963aadee01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0066 C3N2- 1 64.0067 -1.14
93.0346 C6H5O- 2 93.0346 0.04
93.0457 C5H5N2- 1 93.0458 -1.06
106.0411 C5H4N3- 2 106.0411 -0.17
117.0345 C8H5O- 2 117.0346 -0.47
118.0298 C7H4NO- 2 118.0298 -0.21
120.0203 C5H2N3O- 2 120.0203 -0.42
120.0447 C5H4N4- 2 120.0441 4.36
123.0452 C7H7O2- 2 123.0452 0.47
130.0299 C8H4NO- 2 130.0298 0.26
131.0376 C8H5NO- 2 131.0377 -0.3
132.0454 C8H6NO- 2 132.0455 -0.85
143.025 C8H3N2O- 1 143.0251 -0.42
144.0454 C9H6NO- 2 144.0455 -0.52
146.0243 C8H4NO2- 2 146.0248 -3.14
149.0467 C6H5N4O- 2 149.0469 -1.27
156.0329 C9H4N2O- 1 156.0329 0.23
157.0406 C9H5N2O- 1 157.0407 -1.11
157.053 C10H7NO- 2 157.0533 -2.1
158.0484 C9H6N2O- 1 158.0486 -0.8
159.0325 C9H5NO2- 2 159.0326 -0.45
159.0562 C9H7N2O- 1 159.0564 -1.07
160.0405 C9H6NO2- 2 160.0404 0.42
162.055 C7H6N4O- 2 162.0547 1.58
169.0408 C10H5N2O- 1 169.0407 0.66
171.0563 C10H7N2O- 1 171.0564 -0.56
175.0627 C8H7N4O- 2 175.0625 0.94
177.0778 C8H9N4O- 2 177.0782 -2.13
182.048 C11H6N2O- 1 182.0486 -2.86
183.0555 C11H7N2O- 1 183.0564 -4.83
185.0356 C10H5N2O2- 1 185.0357 -0.41
185.0714 C11H9N2O- 1 185.072 -3.59
186.0433 C10H6N2O2- 1 186.0435 -0.88
190.0858 C9H10N4O- 2 190.086 -1.21
196.0519 C11H6N3O- 2 196.0516 1.3
197.072 C12H9N2O- 1 197.072 0.05
198.0572 C12H8NO2- 2 198.0561 5.8
198.0673 C11H8N3O- 2 198.0673 0.01
198.0799 C12H10N2O- 1 198.0799 -0.01
199.0749 C11H9N3O- 2 199.0751 -0.9
199.086 C12H11N2O- 1 199.0877 -8.5
212.0465 C11H6N3O2- 1 212.0466 -0.01
212.083 C12H10N3O- 2 212.0829 0.38
223.0754 C13H9N3O- 2 223.0751 1.4
224.059 C13H8N2O2- 1 224.0591 -0.34
225.067 C13H9N2O2- 1 225.067 0.21
228.1138 C13H14N3O- 1 228.1142 -2.01
237.078 C13H9N4O- 2 237.0782 -0.85
238.0499 C12H6N4O2- 1 238.0496 1.05
253.0731 C13H9N4O2- 1 253.0731 0.11
254.0812 C13H10N4O2- 1 254.0809 1.02
255.0888 C13H11N4O2- 1 255.0887 0.19
267.089 C14H11N4O2- 1 267.0887 0.89
283.1199 C15H15N4O2- 1 283.12 -0.35
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
64.0066 1676.9 3
93.0346 56660 112
93.0457 3120 6
106.0411 28000.4 55
117.0345 3555.2 7
118.0298 27354.1 54
120.0203 40086.1 79
120.0447 3008.9 5
123.0452 4478.7 8
130.0299 6788.5 13
131.0376 167865.8 333
132.0454 7211.4 14
143.025 5691.8 11
144.0454 10538.2 20
146.0243 2130.8 4
149.0467 5575.2 11
156.0329 4825.6 9
157.0406 2993.7 5
157.053 3789.3 7
158.0484 7706 15
159.0325 16539.8 32
159.0562 3719 7
160.0405 3469 6
162.055 5614.4 11
169.0408 2119.6 4
171.0563 4781 9
175.0627 7674.3 15
177.0778 2563.8 5
182.048 2103.5 4
183.0555 2720.7 5
185.0356 4813.1 9
185.0714 2439 4
186.0433 5865.3 11
190.0858 3576.1 7
196.0519 2021 4
197.072 9049.3 17
198.0572 2919.5 5
198.0673 6850.3 13
198.0799 11081.3 21
199.0749 21155.6 41
199.086 3382.1 6
212.0465 3901.5 7
212.083 5214.5 10
223.0754 3998.9 7
224.059 6286.4 12
225.067 182213.6 361
228.1138 9594.2 19
237.078 3467.5 6
238.0499 6444.3 12
253.0731 503330.1 999
254.0812 21289.5 42
255.0888 33244.8 65
267.089 7307.1 14
283.1199 19046 37
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