ACCESSION: MSBNK-LCSB-LU075654
RECORD_TITLE: 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide; 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 756
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4757
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4755
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CH$NAME: 3-Hydroxy-3'-nitro-2-naphthanilide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H12N2O4
CH$EXACT_MASS: 308.0797
CH$SMILES: OC1=CC2=C(C=CC=C2)C=C1C(=O)NC1=CC=CC(=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C17H12N2O4/c20-16-9-12-5-2-1-4-11(12)8-15(16)17(21)18-13-6-3-7-14(10-13)19(22)23/h1-10,20H,(H,18,21)
CH$LINK: CAS
135-65-9
CH$LINK: PUBCHEM
CID:67277
CH$LINK: INCHIKEY
YZJSKRBKHCLMQC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
60609
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.710 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 307.0723
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0724
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 101367148.377
MS$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$SPLASH: splash10-0006-0900000000-9337240b5142ea0afdf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9985 C3NO- 1 65.9985 0.1
80.0268 C5H4O- 1 80.0268 0.17
90.0349 C6H4N- 1 90.0349 0.22
92.0142 C5H2NO- 1 92.0142 -0.18
105.022 C6H3NO- 1 105.022 -0.34
107.0377 C6H5NO- 1 107.0377 0.13
108.0217 C6H4O2- 1 108.0217 -0.07
115.0553 C9H7- 1 115.0553 -0.11
118.0298 C7H4NO- 1 118.0298 -0.19
123.0325 C6H5NO2- 1 123.0326 -0.28
130.0425 C9H6O- 1 130.0424 1.02
133.017 C7H3NO2- 1 133.0169 0.26
134.0248 C7H4NO2- 1 134.0248 0.4
137.0357 C6H5N2O2- 1 137.0357 0.05
138.0196 C6H4NO3- 1 138.0197 -0.43
141.0348 C10H5O- 1 141.0346 1.23
142.0423 C10H6O- 1 142.0424 -0.79
143.0502 C10H7O- 1 143.0502 -0.33
158.0374 C10H6O2- 1 158.0373 0.39
159.0454 C10H7O2- 1 159.0452 1.36
163.0148 C7H3N2O3- 1 163.0149 -0.51
165.0708 C13H9- 1 165.071 -1.05
168.0455 C11H6NO- 1 168.0455 0.34
206.0607 C14H8NO- 2 206.0611 -2.03
206.0732 C15H10O- 1 206.0737 -2.34
217.0661 C16H9O- 1 217.0659 1.13
231.0689 C16H9NO- 2 231.069 -0.25
232.0768 C16H10NO- 1 232.0768 -0.05
233.0607 C16H9O2- 1 233.0608 -0.34
234.0689 C16H10O2- 1 234.0686 1.1
247.0633 C16H9NO2- 1 247.0639 -2.51
248.0717 C16H10NO2- 1 248.0717 0.09
249.0798 C16H11NO2- 1 249.0795 1.02
258.0559 C17H8NO2- 1 258.0561 -0.68
259.0641 C17H9NO2- 1 259.0639 0.69
260.0717 C17H10NO2- 1 260.0717 -0.19
261.0796 C17H11NO2- 1 261.0795 0.23
264.0662 C16H10NO3- 1 264.0666 -1.39
276.0667 C17H10NO3- 1 276.0666 0.3
289.0619 C17H9N2O3- 1 289.0619 0.22
293.0695 C17H11NO4- 1 293.0694 0.37
307.0724 C17H11N2O4- 1 307.0724 -0.03
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
65.9985 79438.3 3
80.0268 145769.8 5
90.0349 1400745 53
92.0142 30626.7 1
105.022 143777.7 5
107.0377 2615752 99
108.0217 88650.3 3
115.0553 1950628.8 74
118.0298 34229.3 1
123.0325 33606.1 1
130.0425 139128.8 5
133.017 340841.1 12
134.0248 1009372.2 38
137.0357 9230970 351
138.0196 335539.4 12
141.0348 71215.2 2
142.0423 82469.4 3
143.0502 26200356 999
158.0374 39852.9 1
159.0454 82755.6 3
163.0148 202134.6 7
165.0708 43120.9 1
168.0455 467870.9 17
206.0607 92221.3 3
206.0732 34786.8 1
217.0661 32084.9 1
231.0689 205237.3 7
232.0768 372332.2 14
233.0607 427241.6 16
234.0689 29007.5 1
247.0633 33992.1 1
248.0717 481787.3 18
249.0798 74580.4 2
258.0559 186420.7 7
259.0641 71328.4 2
260.0717 463629.1 17
261.0796 386543.1 14
264.0662 48164.6 1
276.0667 203686.2 7
289.0619 49206 1
293.0695 1056496.6 40
307.0724 357080.2 13
//
