ACCESSION: MSBNK-LCSB-LU085455
RECORD_TITLE: PharmaGSID_47263; LC-ESI-QFT; MS2; CE: 75; 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 3834
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3832
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1650288.920898
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: splash10-0fb9-1980000000-06780667802eeca3825d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0068 C3N2- 1 64.0067 1.06
65.0145 C3HN2- 1 65.0145 0.35
90.0097 C4N3- 1 90.0098 -0.81
93.0346 C6H5O- 2 93.0346 0.34
106.0411 C5H4N3- 2 106.0411 0.22
117.0346 C8H5O- 2 117.0346 0.21
118.0299 C7H4NO- 2 118.0298 0.13
120.0204 C5H2N3O- 2 120.0203 0.37
130.0299 C8H4NO- 2 130.0298 0.74
131.0377 C8H5NO- 2 131.0377 0.18
132.0455 C8H6NO- 2 132.0455 0.43
143.0251 C8H3N2O- 1 143.0251 -0.11
144.0457 C9H6NO- 2 144.0455 1.17
145.0409 C8H5N2O- 1 145.0407 1.2
155.0378 C10H5NO- 2 155.0377 0.87
156.0331 C9H4N2O- 1 156.0329 0.99
157.0409 C9H5N2O- 1 157.0407 0.91
157.0533 C10H7NO- 2 157.0533 -0.37
158.0487 C9H6N2O- 1 158.0486 0.73
158.0609 C10H8NO- 2 158.0611 -1.32
159.0326 C9H5NO2- 2 159.0326 0.2
160.041 C9H6NO2- 2 160.0404 3.55
163.0277 C6H3N4O2- 1 163.0261 9.67
169.041 C10H5N2O- 1 169.0407 1.48
170.0613 C11H8NO- 2 170.0611 1.02
171.0564 C10H7N2O- 1 171.0564 -0.2
173.0355 C9H5N2O2- 1 173.0357 -0.9
175.0626 C8H7N4O- 2 175.0625 0.17
182.0485 C11H6N2O- 1 182.0486 -0.51
183.0563 C11H7N2O- 1 183.0564 -0.65
183.0699 C12H9NO- 2 183.069 5
184.0519 C10H6N3O- 2 184.0516 1.62
185.0357 C10H5N2O2- 1 185.0357 0.01
186.0436 C10H6N2O2- 1 186.0435 0.44
187.0514 C10H7N2O2- 1 187.0513 0.62
195.0567 C12H7N2O- 1 195.0564 1.36
196.0645 C12H8N2O- 1 196.0642 1.37
197.0721 C12H9N2O- 1 197.072 0.37
198.0561 C12H8NO2- 2 198.0561 0.41
198.0673 C11H8N3O- 2 198.0673 -0.14
198.08 C12H10N2O- 1 198.0799 0.85
199.0754 C11H9N3O- 2 199.0751 1.33
199.0859 C12H11N2O- 1 199.0877 -9.11
210.0433 C12H6N2O2- 1 210.0435 -0.68
211.0391 C11H5N3O2- 1 211.0387 1.73
212.0465 C11H6N3O2- 1 212.0466 -0.28
222.0673 C13H8N3O- 2 222.0673 0.27
223.051 C13H7N2O2- 1 223.0513 -1.2
224.0592 C13H8N2O2- 1 224.0591 0.31
225.0671 C13H9N2O2- 1 225.067 0.46
237.0773 C13H9N4O- 2 237.0782 -3.67
238.0498 C12H6N4O2- 1 238.0496 0.75
253.0732 C13H9N4O2- 1 253.0731 0.39
255.0888 C13H11N4O2- 1 255.0887 0.35
267.0896 C14H11N4O2- 1 267.0887 3.35
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
64.0068 2395.1 10
65.0145 8650.8 36
90.0097 4685.7 19
93.0346 61654.9 259
106.0411 26308.5 110
117.0346 7209.1 30
118.0299 50606.2 213
120.0204 26727.9 112
130.0299 5363.6 22
131.0377 87892.2 369
132.0455 25163.7 105
143.0251 42259.2 177
144.0457 12958.6 54
145.0409 11119.6 46
155.0378 2666.8 11
156.0331 17159.1 72
157.0409 15356.9 64
157.0533 5190.6 21
158.0487 7555 31
158.0609 1974.8 8
159.0326 4987.4 20
160.041 2411.8 10
163.0277 2211.3 9
169.041 5064.9 21
170.0613 7365.8 31
171.0564 6561.2 27
173.0355 5248.7 22
175.0626 6060.7 25
182.0485 8212.8 34
183.0563 6064.1 25
183.0699 2207.8 9
184.0519 5246.8 22
185.0357 6004.1 25
186.0436 6433.7 27
187.0514 2115.5 8
195.0567 8188 34
196.0645 4153.8 17
197.0721 33290.8 140
198.0561 5756.9 24
198.0673 8176.7 34
198.08 6833.5 28
199.0754 10179.7 42
199.0859 1770 7
210.0433 2936.4 12
211.0391 2500.1 10
212.0465 5278.7 22
222.0673 4967 20
223.051 3248.6 13
224.0592 36127.1 152
225.0671 237340.2 999
237.0773 2053.5 8
238.0498 19636.9 82
253.0732 164246.6 691
255.0888 4266.4 17
267.0896 3005.7 12
//
