ACCESSION: MSBNK-LCSB-LU033352
RECORD_TITLE: AM580; LC-ESI-QFT; MS2; CE: 30; 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 333
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5570
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5568
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: AM580
CH$NAME: 4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid
CH$NAME: 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₅NO₃
CH$EXACT_MASS: 351.1834
CH$SMILES: CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=O)NC1=CC=C(C=C1)C(O)=O
CH$IUPAC: InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
CH$LINK: CAS 102613-10-5
CH$LINK: CHEBI 64210
CH$LINK: KEGG C15619
CH$LINK: PUBCHEM CID:2126
CH$LINK: INCHIKEY SZWKGOZKRMMLAJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2041

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 19.353 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 350.1762
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1762
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19699645.81543
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$SPLASH: splash10-0udi-0009000000-846c4087d77f4e0c0ae2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0506 C6H6N- 1 92.0506 0.33
  118.0299 C7H4NO- 1 118.0298 0.33
  162.0196 C8H4NO3- 1 162.0197 -0.55
  231.1392 C15H19O2- 1 231.1391 0.48
  238.1238 C16H16NO- 1 238.1237 0.16
  278.1915 C20H24N- 1 278.1914 0.31
  290.1552 C20H20NO- 1 290.155 0.53
  306.1864 C21H24NO- 1 306.1863 0.32
  334.1447 C21H20NO3- 1 334.1449 -0.54
  335.1533 C21H21NO3- 1 335.1527 1.79
  350.1762 C22H24NO3- 1 350.1762 0.04
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  92.0506 20633.7 2
  118.0299 14927.3 1
  162.0196 9002.1 1
  231.1392 70537.9 7
  238.1238 16016.1 1
  278.1915 8998 1
  290.1552 28676.8 3
  306.1864 3410927.5 379
  334.1447 15709.9 1
  335.1533 9669.6 1
  350.1762 8983439 999
//