ACCESSION: MSBNK-LCSB-LU067854
RECORD_TITLE: 5-Nitroisophthalic acid; 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 678
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3648
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3647
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 5-Nitroisophthalic acid
CH$NAME: 5-nitrobenzene-1,3-dicarboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H5NO6
CH$EXACT_MASS: 211.0117
CH$SMILES: OC(=O)C1=CC(=CC(=C1)C(O)=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
CH$LINK: CAS
618-88-2
CH$LINK: PUBCHEM
CID:12069
CH$LINK: INCHIKEY
NBDAHKQJXVLAID-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11572
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.316 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 210.0044
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1680098.84668
MS$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$SPLASH: splash10-014i-5900000000-6569c11f067eff35e7f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.0163 C5H2- 1 62.0162 1.08
63.024 C5H3- 1 63.024 -0.01
65.0034 C4HO- 1 65.0033 2.01
75.024 C6H3- 1 75.024 0.06
91.0189 C6H3O- 1 91.0189 -0.15
95.0141 C5H3O2- 1 95.0139 2.4
108.0218 C6H4O2- 1 108.0217 1.58
119.0138 C7H3O2- 1 119.0139 -0.38
123.0091 C6H3O3- 1 123.0088 2.69
166.0146 C7H4NO4- 1 166.0146 -0.16
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
62.0163 4266.4 30
63.024 15681.4 112
65.0034 6603.4 47
75.024 46746.2 334
91.0189 22675.3 162
95.0141 1814.3 12
108.0218 3717.8 26
119.0138 139428.7 999
123.0091 2706.3 19
166.0146 5882.9 42
//
