ACCESSION: MSBNK-LCSB-LU087706
RECORD_TITLE: 2-Naphthalenol; 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 877
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8211
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8209
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-Naphthalenol
CH$NAME: 2-Naphthol
CH$NAME: naphthalen-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H8O
CH$EXACT_MASS: 144.0575
CH$SMILES: OC1=CC2=C(C=CC=C2)C=C1
CH$IUPAC: InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
CH$LINK: CAS
135-19-3
CH$LINK: CHEBI
10432
CH$LINK: KEGG
C11713
CH$LINK: PUBCHEM
CID:8663
CH$LINK: INCHIKEY
JWAZRIHNYRIHIV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8341
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 15.689 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 145.0648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13999023.375
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: splash10-014j-2900000000-f88f31f7032ee96e7783
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.3
53.0386 C4H5+ 1 53.0386 -0.18
63.0228 C5H3+ 1 63.0229 -1.52
65.0385 C5H5+ 1 65.0386 -1.15
74.015 C6H2+ 1 74.0151 -1.4
75.0228 C6H3+ 1 75.0229 -2
77.0384 C6H5+ 1 77.0386 -2.19
89.0384 C7H5+ 1 89.0386 -1.44
91.0542 C7H7+ 1 91.0542 -0.53
95.0491 C6H7O+ 1 95.0491 -0.58
101.0385 C8H5+ 1 101.0386 -1.22
102.0464 C8H6+ 1 102.0464 0.09
103.0542 C8H7+ 1 103.0542 -0.54
105.0334 C7H5O+ 1 105.0335 -0.88
115.0542 C9H7+ 1 115.0542 -0.4
116.062 C9H8+ 1 116.0621 -0.82
117.0698 C9H9+ 1 117.0699 -0.91
119.0491 C8H7O+ 1 119.0491 -0.17
126.0464 C10H6+ 1 126.0464 -0.3
127.0541 C10H7+ 1 127.0542 -0.82
128.0619 C10H8+ 1 128.0621 -1.56
130.0412 C9H6O+ 1 130.0413 -0.96
131.049 C9H7O+ 1 131.0491 -0.82
143.0489 C10H7O+ 1 143.0491 -1.73
144.057 C10H8O+ 1 144.057 -0.11
145.0647 C10H9O+ 1 145.0648 -0.62
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
51.023 8694.4 3
53.0386 109326.8 38
63.0228 5747.7 2
65.0385 60110.9 21
74.015 3152.1 1
75.0228 16049.7 5
77.0384 45601.2 16
89.0384 11756.4 4
91.0542 2057256 728
95.0491 292541.5 103
101.0385 12930.7 4
102.0464 14064.9 4
103.0542 405640.7 143
105.0334 8071.4 2
115.0542 2819375.5 999
116.062 221924.2 78
117.0698 1343816.8 476
119.0491 35125.3 12
126.0464 279138.1 98
127.0541 1634092.9 579
128.0619 43388.6 15
130.0412 3057.1 1
131.049 20115 7
143.0489 6165.3 2
144.057 156829.2 55
145.0647 1829405.1 648
//
