ACCESSION: MSBNK-CASMI_2016-SM803101
RECORD_TITLE: 1-Naphthoic acid methyl ester; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8031
CH$NAME: 1-Naphthoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H10O2
CH$EXACT_MASS: 186.06808
CH$SMILES: COC(=O)C1=CC=CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C12H10O2/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3
CH$LINK: CAS
2459-24-7
CH$LINK: PUBCHEM
CID:120056
CH$LINK: INCHIKEY
HMRROBKAACRWBP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
107179
CH$LINK: COMPTOX
DTXSID00182996
AC$INSTRUMENT: Q Exactive Plus 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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.987 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 187.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 187.0754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-052u-0900000000-9e003898e2ed981feb90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.34
103.0542 C8H7+ 1 103.0542 -0.54
115.054 C9H7+ 1 115.0542 -2.38
116.062 C9H8+ 1 116.0621 -0.45
127.054 C10H7+ 1 127.0542 -2.17
128.062 C10H8+ 1 128.0621 -0.55
129.0698 C10H9+ 1 129.0699 -0.78
131.0855 C10H11+ 1 131.0855 -0.21
141.07 C11H9+ 1 141.0699 0.92
143.049 C10H7O+ 1 143.0491 -0.85
144.0569 C10H8O+ 1 144.057 -0.36
145.0647 C10H9O+ 1 145.0648 -0.62
155.0603 C10H7N2+ 1 155.0604 -0.48
158.0726 C11H10O+ 1 158.0726 0.1
159.0804 C11H11O+ 1 159.0804 -0.36
172.0516 C11H8O2+ 1 172.0519 -1.43
187.0753 C12H11O2+ 1 187.0754 -0.31
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
91.0542 126675.9 1
103.0542 997117.1 11
115.054 743383.9 8
116.062 1115574.5 12
127.054 737486.4 8
128.062 886086 10
129.0698 774334.8 8
131.0855 562648.8 6
141.07 278945.1 3
143.049 487243.4 5
144.0569 69529856 787
145.0647 2669729.2 30
155.0603 2655873.8 30
158.0726 989545.5 11
159.0804 47155712 533
172.0516 241124.2 2
187.0753 88249056 999
//
