ACCESSION: MSBNK-LCSB-LU033355
RECORD_TITLE: AM580; LC-ESI-QFT; MS2; CE: 75; 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 5465
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5461
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 14935118.95605
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: splash10-0006-2294000000-1183490846557d9f1bf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.024 C6H3- 1 75.024 0.11
90.0349 C6H4N- 1 90.0349 -0.19
92.0506 C6H6N- 1 92.0506 0.16
93.0346 C6H5O- 1 93.0346 0.42
115.0554 C9H7- 1 115.0553 0.79
118.0299 C7H4NO- 1 118.0298 0.26
119.0138 C7H3O2- 1 119.0139 -0.17
122.0248 C6H4NO2- 1 122.0248 0.08
129.071 C10H9- 1 129.071 0.16
136.0405 C7H6NO2- 1 136.0404 0.69
137.0246 C7H5O3- 1 137.0244 1.08
141.0711 C11H9- 1 141.071 0.83
143.0863 C11H11- 1 143.0866 -2.02
155.0866 C12H11- 1 155.0866 -0.09
157.1023 C12H13- 1 157.1023 0.04
159.0817 C11H11O- 1 159.0815 1.28
162.0197 C8H4NO3- 1 162.0197 0.2
171.118 C13H15- 1 171.1179 0.43
173.0972 C12H13O- 1 173.0972 0.25
185.0972 C13H13O- 1 185.0972 -0.07
222.092 C15H12NO- 1 222.0924 -2.16
223.1003 C15H13NO- 1 223.1003 0.25
234.0925 C16H12NO- 1 234.0924 0.26
236.1081 C16H14NO- 1 236.1081 0.21
246.0928 C17H12NO- 1 246.0924 1.51
247.1004 C17H13NO- 1 247.1003 0.59
248.1081 C17H14NO- 1 248.1081 0.1
260.1084 C18H14NO- 1 260.1081 1.14
261.1158 C18H15NO- 1 261.1159 -0.55
262.1236 C18H16NO- 1 262.1237 -0.36
262.1604 C19H20N- 2 262.1601 1.12
266.0825 C16H12NO3- 1 266.0823 1.01
274.1239 C19H16NO- 1 274.1237 0.42
275.1324 C19H17NO- 1 275.1316 3.15
276.1394 C19H18NO- 1 276.1394 -0.12
278.0822 C17H12NO3- 1 278.0823 -0.25
278.1917 C20H24N- 1 278.1914 0.86
280.0981 C17H14NO3- 1 280.0979 0.64
288.139 C20H18NO- 1 288.1394 -1.18
290.1552 C20H20NO- 1 290.155 0.42
291.0909 C18H13NO3- 1 291.0901 2.85
291.1634 C20H21NO- 1 291.1629 1.95
292.0981 C18H14NO3- 1 292.0979 0.49
304.0977 C19H14NO3- 1 304.0979 -0.84
305.1061 C19H15NO3- 1 305.1057 1.12
306.1135 C19H16NO3- 1 306.1136 -0.22
306.1863 C21H24NO- 1 306.1863 -0.18
318.1135 C20H16NO3- 1 318.1136 -0.22
320.1291 C20H18NO3- 1 320.1292 -0.3
323.1524 C20H21NO3- 1 323.1527 -0.89
334.1449 C21H20NO3- 1 334.1449 0.19
350.1775 C22H24NO3- 1 350.1762 3.7
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
75.024 76330.9 100
90.0349 3981.7 5
92.0506 248558.3 325
93.0346 60277.5 79
115.0554 3911.7 5
118.0299 167160.7 219
119.0138 47764 62
122.0248 6162 8
129.071 22934.3 30
136.0405 7026.1 9
137.0246 5880.3 7
141.0711 6837.1 8
143.0863 4988.8 6
155.0866 14036.4 18
157.1023 26435.4 34
159.0817 11573.5 15
162.0197 54541.9 71
171.118 34942 45
173.0972 4733.1 6
185.0972 7466 9
222.092 5471.8 7
223.1003 2789.1 3
234.0925 13961.4 18
236.1081 23832.2 31
246.0928 7230.7 9
247.1004 3687.2 4
248.1081 91750.1 120
260.1084 25359.2 33
261.1158 16827.8 22
262.1236 37861.6 49
262.1604 9015.4 11
266.0825 3748.1 4
274.1239 91352.1 119
275.1324 3823.6 5
276.1394 380445.2 498
278.0822 11527.7 15
278.1917 3955.7 5
280.0981 7292.2 9
288.139 8225.5 10
290.1552 762209.5 999
291.0909 2803.3 3
291.1634 3861 5
292.0981 87638.1 114
304.0977 32930.7 43
305.1061 15508.8 20
306.1135 39585.8 51
306.1863 40549.6 53
318.1135 109747.8 143
320.1291 199372.8 261
323.1524 5336.4 6
334.1449 426336.8 558
350.1775 5086.2 6
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