ACCESSION: MSBNK-LCSB-LU033353
RECORD_TITLE: AM580; 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 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 5482
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5480
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 17658771.95703
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$SPLASH: splash10-0pb9-0009000000-ea41c99fc50d0c4f991f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0239 C6H3- 1 75.024 -1.72
  92.0506 C6H6N- 1 92.0506 -0.01
  93.0345 C6H5O- 1 93.0346 -0.73
  118.0298 C7H4NO- 1 118.0298 -0.06
  119.0137 C7H3O2- 1 119.0139 -1.32
  137.0245 C7H5O3- 1 137.0244 0.3
  162.0197 C8H4NO3- 1 162.0197 0.11
  231.1386 C15H19O2- 1 231.1391 -1.9
  236.1079 C16H14NO- 1 236.1081 -0.76
  237.116 C16H15NO- 1 237.1159 0.35
  238.1238 C16H16NO- 1 238.1237 0.36
  248.1078 C17H14NO- 1 248.1081 -1.31
  249.1147 C17H15NO- 1 249.1159 -4.79
  263.1315 C18H17NO- 1 263.1316 -0.41
  269.1059 C16H15NO3- 1 269.1057 0.74
  276.1393 C19H18NO- 1 276.1394 -0.34
  278.0825 C17H12NO3- 1 278.0823 0.84
  278.1916 C20H24N- 1 278.1914 0.53
  281.1056 C17H15NO3- 1 281.1057 -0.5
  290.1551 C20H20NO- 1 290.155 0.11
  291.1629 C20H21NO- 1 291.1629 0.27
  292.0977 C18H14NO3- 1 292.0979 -0.86
  293.1052 C18H15NO3- 1 293.1057 -1.84
  295.1207 C18H17NO3- 1 295.1214 -2.43
  304.1701 C21H22NO- 1 304.1707 -1.8
  306.1863 C21H24NO- 1 306.1863 -0.28
  307.1211 C19H17NO3- 1 307.1214 -0.96
  320.1291 C20H18NO3- 1 320.1292 -0.39
  323.1526 C20H21NO3- 1 323.1527 -0.32
  334.1448 C21H20NO3- 1 334.1449 -0.09
  335.1526 C21H21NO3- 1 335.1527 -0.22
  350.1761 C22H24NO3- 1 350.1762 -0.31
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  75.0239 5561.9 1
  92.0506 164282.8 50
  93.0345 12819.4 3
  118.0298 204503.9 62
  119.0137 35510.6 10
  137.0245 17435.4 5
  162.0197 97902 30
  231.1386 5138.7 1
  236.1079 24802.9 7
  237.116 8912.3 2
  238.1238 29092.1 8
  248.1078 5922.3 1
  249.1147 4499.6 1
  263.1315 4496.6 1
  269.1059 25666.6 7
  276.1393 91624.6 28
  278.0825 4940.8 1
  278.1916 34655.9 10
  281.1056 4636.8 1
  290.1551 179884.9 55
  291.1629 63942 19
  292.0977 18183.4 5
  293.1052 4090.6 1
  295.1207 4497.6 1
  304.1701 14050.8 4
  306.1863 3243127.8 999
  307.1211 6908.6 2
  320.1291 175590.8 54
  323.1526 77635.2 23
  334.1448 248033.3 76
  335.1526 62779.4 19
  350.1761 2824608.5 870
//