ACCESSION: MSBNK-LCSB-LU033356
RECORD_TITLE: AM580; 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 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 5469
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5467
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 16620993.66211
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$SPLASH: splash10-0006-5493000000-bbb09026f1e3969a4899
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0241 C6H3- 1 75.024 0.62
  90.035 C6H4N- 1 90.0349 0.74
  92.0506 C6H6N- 1 92.0506 0.24
  93.0346 C6H5O- 1 93.0346 0.5
  115.0554 C9H7- 1 115.0553 0.33
  118.0299 C7H4NO- 1 118.0298 0.52
  119.0139 C7H3O2- 1 119.0139 0.15
  122.025 C6H4NO2- 1 122.0248 2.08
  129.0709 C10H9- 1 129.071 -0.43
  136.0406 C7H6NO2- 1 136.0404 1.81
  137.0247 C7H5O3- 1 137.0244 2.42
  141.0711 C11H9- 1 141.071 0.83
  143.0867 C11H11- 1 143.0866 0.86
  155.0867 C12H11- 1 155.0866 0.3
  157.1022 C12H13- 1 157.1023 -0.35
  159.0818 C11H11O- 1 159.0815 1.56
  162.0197 C8H4NO3- 1 162.0197 -0.08
  171.118 C13H15- 1 171.1179 0.34
  173.0972 C12H13O- 1 173.0972 0.34
  185.0975 C13H13O- 1 185.0972 1.67
  222.0919 C15H12NO- 1 222.0924 -2.23
  234.0925 C16H12NO- 1 234.0924 0.26
  236.1082 C16H14NO- 1 236.1081 0.67
  238.1237 C16H16NO- 1 238.1237 -0.16
  246.0925 C17H12NO- 1 246.0924 0.34
  247.1005 C17H13NO- 1 247.1003 1.02
  248.1083 C17H14NO- 1 248.1081 0.78
  260.1082 C18H14NO- 1 260.1081 0.55
  261.1162 C18H15NO- 1 261.1159 0.97
  262.124 C18H16NO- 1 262.1237 0.92
  262.1602 C19H20N- 2 262.1601 0.19
  266.0828 C16H12NO3- 1 266.0823 2.04
  274.1239 C19H16NO- 1 274.1237 0.76
  275.1325 C19H17NO- 1 275.1316 3.37
  276.1394 C19H18NO- 1 276.1394 0.11
  288.1399 C20H18NO- 1 288.1394 1.68
  290.1552 C20H20NO- 1 290.155 0.63
  291.0903 C18H13NO3- 1 291.0901 0.75
  292.0985 C18H14NO3- 1 292.0979 1.96
  304.0978 C19H14NO3- 1 304.0979 -0.34
  305.1062 C19H15NO3- 1 305.1057 1.42
  306.1143 C19H16NO3- 1 306.1136 2.27
  318.1136 C20H16NO3- 1 318.1136 -0.03
  320.1292 C20H18NO3- 1 320.1292 0.08
  334.1449 C21H20NO3- 1 334.1449 0.09
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  75.0241 100537.4 438
  90.035 4886.4 21
  92.0506 229267.6 999
  93.0346 70074.8 305
  115.0554 10194.7 44
  118.0299 117293.1 511
  119.0139 34129.8 148
  122.025 5475.6 23
  129.0709 42572.9 185
  136.0406 5656.6 24
  137.0247 3233.7 14
  141.0711 13712.1 59
  143.0867 10173.7 44
  155.0867 34943.3 152
  157.1022 15052.5 65
  159.0818 6519.9 28
  162.0197 42432.9 184
  171.118 24296 105
  173.0972 2819.9 12
  185.0975 5263.9 22
  222.0919 4215.6 18
  234.0925 4798.4 20
  236.1082 7550.8 32
  238.1237 3663.9 15
  246.0925 15628.9 68
  247.1005 4652.3 20
  248.1083 44990.5 196
  260.1082 54287.3 236
  261.1162 13468.5 58
  262.124 21992.8 95
  262.1602 6396.2 27
  266.0828 2646.7 11
  274.1239 162815.4 709
  275.1325 2399.4 10
  276.1394 84593.1 368
  288.1399 6105 26
  290.1552 215813.3 940
  291.0903 5063.8 22
  292.0985 18044.1 78
  304.0978 48141.7 209
  305.1062 7343.5 31
  306.1143 6311.1 27
  318.1136 129922.7 566
  320.1292 23190.6 101
  334.1449 49183 214
//