ACCESSION: MSBNK-LCSB-LU033302
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 10159
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10156
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 POSITIVE
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 19.378 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7303570.75
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-0349000000-6fde8fd89f1bb35518b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.61
69.0699 C5H9+ 1 69.0699 0.16
71.0856 C5H11+ 1 71.0855 0.63
91.0542 C7H7+ 1 91.0542 0
105.0699 C8H9+ 1 105.0699 0.69
111.1169 C8H15+ 1 111.1168 0.81
119.0856 C9H11+ 1 119.0855 0.69
120.0444 C7H6NO+ 1 120.0444 0.24
131.0493 C9H7O+ 1 131.0491 1.12
133.1012 C10H13+ 1 133.1012 0.39
136.0396 C7H6NO2+ 1 136.0393 1.83
145.0647 C10H9O+ 1 145.0648 -0.42
146.0237 C8H4NO2+ 1 146.0237 0.1
159.0805 C11H11O+ 1 159.0804 0.43
164.0343 C8H6NO3+ 1 164.0342 0.26
173.1326 C13H17+ 1 173.1325 0.93
197.1328 C15H17+ 1 197.1325 1.89
215.1432 C15H19O+ 1 215.143 0.57
242.0811 C14H12NO3+ 1 242.0812 -0.27
254.081 C15H12NO3+ 1 254.0812 -0.56
264.1022 C17H14NO2+ 1 264.1019 1.18
268.0969 C16H14NO3+ 1 268.0968 0.36
282.1125 C17H16NO3+ 1 282.1125 0.25
296.1283 C18H18NO3+ 1 296.1281 0.45
310.1437 C19H20NO3+ 1 310.1438 -0.16
352.1909 C22H26NO3+ 1 352.1907 0.53
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.0699 5746.3 1
69.0699 14036.5 3
71.0856 5022 1
91.0542 90861.1 20
105.0699 295852 65
111.1169 28967.5 6
119.0856 326746.8 72
120.0444 33422.6 7
131.0493 5517.8 1
133.1012 558665.7 123
136.0396 10684.5 2
145.0647 11991.8 2
146.0237 10209.5 2
159.0805 20116 4
164.0343 247641.3 54
173.1326 6743 1
197.1328 12544.5 2
215.1432 1243068.1 274
242.0811 4655.7 1
254.081 9673 2
264.1022 18225.5 4
268.0969 206818.3 45
282.1125 417915 92
296.1283 217788.7 48
310.1437 17594 3
352.1909 4528414.5 999
//
