ACCESSION: MSBNK-LCSB-LU038755
RECORD_TITLE: 3-Oxo-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)butanamide; 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 387
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 2374
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2372
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 3-Oxo-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)butanamide
CH$NAME: 3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H11N3O3
CH$EXACT_MASS: 233.0800
CH$SMILES: CC(=O)CC(=O)NC1=CC2=C(NC(=O)N2)C=C1
CH$IUPAC: InChI=1S/C11H11N3O3/c1-6(15)4-10(16)12-7-2-3-8-9(5-7)14-11(17)13-8/h2-3,5H,4H2,1H3,(H,12,16)(H2,13,14,17)
CH$LINK: CAS
26576-46-5
CH$LINK: PUBCHEM
CID:117822
CH$LINK: INCHIKEY
VEMDQCGHZNXORX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
105286
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.570 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 134.036
MS$FOCUSED_ION: PRECURSOR_M/Z 232.0728
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 572643.902832
MS$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$SPLASH: splash10-001j-6900000000-6a4a264939bfb8503fe6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0139 C4H3O2- 1 83.0139 0.41
93.0455 C5H5N2- 1 93.0458 -2.97
119.0255 C6H3N2O- 1 119.0251 3.59
120.0569 C6H6N3- 2 120.0567 1.38
121.0407 C6H5N2O- 1 121.0407 -0.06
132.0333 C7H4N2O- 1 132.0329 2.65
146.0363 C7H4N3O- 2 146.036 1.96
147.0439 C7H5N3O- 2 147.0438 0.82
148.0517 C7H6N3O- 2 148.0516 0.21
174.0309 C8H4N3O2- 2 174.0309 0.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
83.0139 73278.2 999
93.0455 2318 31
119.0255 1747 23
120.0569 12392.9 168
121.0407 3907.6 53
132.0333 2348.4 32
146.0363 4294.1 58
147.0439 27318.2 372
148.0517 44687.3 609
174.0309 5116.3 69
//
