ACCESSION: MSBNK-LCSB-LU064953
RECORD_TITLE: 3-Hydroxy-2-naphthoic o-anisidide; LC-ESI-QFT; MS2; CE: 45; 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 649
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 5075
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5073
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 3-Hydroxy-2-naphthoic o-anisidide
CH$NAME: 3-Hydroxy-2'-methoxy-2-naphthanilide
CH$NAME: 3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15NO3
CH$EXACT_MASS: 293.1052
CH$SMILES: COC1=CC=CC=C1NC(=O)C1=CC2=C(C=CC=C2)C=C1O
CH$IUPAC: InChI=1S/C18H15NO3/c1-22-17-9-5-4-8-15(17)19-18(21)14-10-12-6-2-3-7-13(12)11-16(14)20/h2-11,20H,1H3,(H,19,21)
CH$LINK: CAS
135-62-6
CH$LINK: PUBCHEM
CID:67274
CH$LINK: INCHIKEY
AQYMRQUYPFCXDM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
60606
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 18.323 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 292.0981
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0979
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 54901104.74414
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: splash10-001i-0920000000-4ddba4455d4544d0fec3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0425 C7H6O- 1 106.0424 1.11
107.0377 C6H5NO- 1 107.0377 -0.06
108.0217 C6H4O2- 1 108.0217 0.31
115.0553 C9H7- 1 115.0553 -0.35
122.0609 C7H8NO- 1 122.0611 -2
130.0424 C9H6O- 1 130.0424 -0.4
134.0247 C7H4NO2- 1 134.0248 -0.08
141.071 C11H9- 1 141.071 0.03
142.0424 C10H6O- 1 142.0424 0
143.0502 C10H7O- 1 143.0502 -0.3
158.0373 C10H6O2- 1 158.0373 0.04
159.045 C10H7O2- 1 159.0452 -1.19
168.0454 C11H6NO- 1 168.0455 -0.65
216.0818 C16H10N- 2 216.0819 -0.26
218.0609 C15H8NO- 1 218.0611 -1.31
232.0768 C16H10NO- 1 232.0768 0.2
233.0608 C16H9O2- 1 233.0608 -0.22
233.0842 C16H11NO- 1 233.0846 -1.95
234.0683 C16H10O2- 1 234.0686 -1.58
248.0717 C16H10NO2- 1 248.0717 0.05
249.0794 C16H11NO2- 1 249.0795 -0.31
260.0716 C17H10NO2- 1 260.0717 -0.22
274.0874 C18H12NO2- 1 274.0874 0.02
276.0665 C17H10NO3- 1 276.0666 -0.38
277.0744 C17H11NO3- 1 277.0744 -0.31
292.0975 C18H14NO3- 1 292.0979 -1.37
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
106.0425 17087.6 1
107.0377 5137985.5 429
108.0217 34904.5 2
115.0553 36088.4 3
122.0609 30476.7 2
130.0424 161809.9 13
134.0247 11943818 999
141.071 48091.5 4
142.0424 31614 2
143.0502 3042971.2 254
158.0373 100194.4 8
159.045 91538 7
168.0454 152286.4 12
216.0818 35027.5 2
218.0609 25711.3 2
232.0768 250179.6 20
233.0608 264972.9 22
233.0842 19888.9 1
234.0683 36033.7 3
248.0717 36093.2 3
249.0794 211535.8 17
260.0716 594671 49
274.0874 18807.6 1
276.0665 1034154.4 86
277.0744 3606065.5 301
292.0975 649643.2 54
//
