ACCESSION: MSBNK-LCSB-LU033354
RECORD_TITLE: AM580; LC-ESI-QFT; MS2; CE: 60; 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 5500
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5495
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 18463922.2373
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: splash10-0536-1159000000-d373c4b5e4eeb6eee57d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.024 C6H3- 1 75.024 -0.3
92.0506 C6H6N- 1 92.0506 -0.01
93.0345 C6H5O- 1 93.0346 -0.48
118.0298 C7H4NO- 1 118.0298 -0.06
119.0138 C7H3O2- 1 119.0139 -0.49
137.0244 C7H5O3- 1 137.0244 -0.14
155.0863 C12H11- 1 155.0866 -2.26
157.1023 C12H13- 1 157.1023 0.23
162.0196 C8H4NO3- 1 162.0197 -0.46
171.1177 C13H15- 1 171.1179 -1.17
175.0178 C13H3O- 1 175.0189 -6.53
222.092 C15H12NO- 1 222.0924 -1.82
223.0995 C15H13NO- 1 223.1003 -3.51
234.0923 C16H12NO- 1 234.0924 -0.39
236.108 C16H14NO- 1 236.1081 -0.24
248.1081 C17H14NO- 1 248.1081 0.1
249.1157 C17H15NO- 1 249.1159 -0.93
260.1074 C18H14NO- 1 260.1081 -2.62
261.1173 C18H15NO- 1 261.1159 5.29
262.1236 C18H16NO- 1 262.1237 -0.36
263.131 C18H17NO- 1 263.1316 -2.03
269.1053 C16H15NO3- 1 269.1057 -1.53
274.1236 C19H16NO- 1 274.1237 -0.58
276.1392 C19H18NO- 1 276.1394 -0.56
278.0822 C17H12NO3- 1 278.0823 -0.15
278.1911 C20H24N- 1 278.1914 -1.33
280.0982 C17H14NO3- 1 280.0979 1.07
281.1062 C17H15NO3- 1 281.1057 1.46
290.1551 C20H20NO- 1 290.155 0.21
291.1628 C20H21NO- 1 291.1629 -0.36
292.0978 C18H14NO3- 1 292.0979 -0.24
293.1051 C18H15NO3- 1 293.1057 -2.05
295.1203 C18H17NO3- 1 295.1214 -3.78
304.0969 C19H14NO3- 1 304.0979 -3.25
304.1705 C21H22NO- 1 304.1707 -0.5
305.1061 C19H15NO3- 1 305.1057 1.32
306.1863 C21H24NO- 1 306.1863 -0.28
307.1203 C19H17NO3- 1 307.1214 -3.44
318.1131 C20H16NO3- 1 318.1136 -1.37
320.129 C20H18NO3- 1 320.1292 -0.58
323.1526 C20H21NO3- 1 323.1527 -0.41
334.1449 C21H20NO3- 1 334.1449 0
335.153 C21H21NO3- 1 335.1527 0.79
350.1762 C22H24NO3- 1 350.1762 -0.04
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
75.024 39246.1 40
92.0506 282738.1 291
93.0345 45505.4 46
118.0298 269997.4 278
119.0138 82926.6 85
137.0244 16011.8 16
155.0863 3003.4 3
157.1023 6318.7 6
162.0196 94273 97
171.1177 8234.7 8
175.0178 4430.4 4
222.092 3053.4 3
223.0995 4219.2 4
234.0923 12247.5 12
236.108 38128.9 39
248.1081 65803 67
249.1157 4542.8 4
260.1074 3392.2 3
261.1173 3540.8 3
262.1236 22801.2 23
263.131 6380.5 6
269.1053 10482.7 10
274.1236 18736.5 19
276.1392 434285.2 447
278.0822 13476.5 13
278.1911 33758.2 34
280.0982 5380.4 5
281.1062 13416.7 13
290.1551 783438.4 806
291.1628 51805 53
292.0978 123164 126
293.1051 7266.8 7
295.1203 7171.9 7
304.0969 3989.4 4
304.1705 13740.4 14
305.1061 5124.4 5
306.1863 959366.5 988
307.1203 6377.5 6
318.1131 16308.8 16
320.129 546257.8 562
323.1526 79805 82
334.1449 969905.9 999
335.153 20404 21
350.1762 247882.6 255
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