ACCESSION: MSBNK-LCSB-LU133156
RECORD_TITLE: 6-hydroxynaphthalene-2-sulfonate; LC-ESI-QFT; MS2; CE: 90; 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 1331
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1923
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1922
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 6-hydroxynaphthalene-2-sulfonate
CH$NAME: 2-Naphthol-6-sulfonic acid
CH$NAME: 6-hydroxynaphthalene-2-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H8O4S
CH$EXACT_MASS: 224.0143
CH$SMILES: OC1=CC2=C(C=C1)C=C(C=C2)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)
CH$LINK: CAS
93-01-6
CH$LINK: PUBCHEM
CID:7117
CH$LINK: INCHIKEY
VVPHSMHEYVOVLH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6850
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7.768 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 75.0088
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2139111.661865
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: splash10-004i-9400000000-bf089e7368f4be31356e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.9574 O3S- 1 79.9574 -0.09
80.9651 HO3S- 1 80.9652 -0.49
115.0552 C9H7- 1 115.0553 -0.95
130.0423 C9H6O- 1 130.0424 -0.53
131.0503 C9H7O- 1 131.0502 0.32
141.0342 C10H5O- 1 141.0346 -2.85
143.0502 C10H7O- 1 143.0502 -0.53
158.0373 C10H6O2- 1 158.0373 -0.26
159.0451 C10H7O2- 1 159.0452 -0.14
223.0072 C10H7O4S- 1 223.0071 0.45
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
79.9574 834693.8 999
80.9651 22785.3 27
115.0552 9155.2 10
130.0423 17729.8 21
131.0503 4413.5 5
141.0342 2185.2 2
143.0502 30435 36
158.0373 324663.8 388
159.0451 26778.4 32
223.0072 5498.1 6
//
