ACCESSION: MSBNK-LCSB-LU033304
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 10167
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10165
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 19.378 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 7523468.75
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: splash10-014i-1970000000-b3be9acd68aa118af974
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.26
53.0387 C4H5+ 1 53.0386 2.19
55.0542 C4H7+ 1 55.0542 -0.03
57.0699 C4H9+ 1 57.0699 -0.13
65.0385 C5H5+ 1 65.0386 -1.01
66.0464 C5H6+ 1 66.0464 0.21
67.0542 C5H7+ 1 67.0542 -0.19
69.0698 C5H9+ 1 69.0699 -1.17
71.0855 C5H11+ 1 71.0855 -0.55
77.0386 C6H5+ 1 77.0386 -0.29
79.0541 C6H7+ 1 79.0542 -1.14
81.0699 C6H9+ 1 81.0699 -0.06
83.0855 C6H11+ 1 83.0855 -0.76
89.0386 C7H5+ 1 89.0386 -0.22
90.0466 C7H6+ 1 90.0464 2.35
91.0542 C7H7+ 1 91.0542 -0.34
92.0496 C6H6N+ 1 92.0495 1.79
93.0335 C6H5O+ 1 93.0335 0.21
93.0699 C7H9+ 1 93.0699 0.04
95.0491 C6H7O+ 1 95.0491 -0.46
95.0855 C7H11+ 1 95.0855 0.17
103.0542 C8H7+ 1 103.0542 -0.12
105.0699 C8H9+ 1 105.0699 -0.03
107.0491 C7H7O+ 1 107.0491 -0.52
107.0855 C8H11+ 1 107.0855 -0.52
108.0443 C6H6NO+ 1 108.0444 -0.52
111.0438 C6H7O2+ 1 111.0441 -1.85
115.054 C9H7+ 1 115.0542 -1.82
116.062 C9H8+ 1 116.0621 -0.25
117.0698 C9H9+ 1 117.0699 -0.61
118.0413 C8H6O+ 1 118.0413 -0.43
118.0776 C9H10+ 1 118.0777 -1.28
119.0855 C9H11+ 1 119.0855 -0.08
120.0443 C7H6NO+ 1 120.0444 -0.9
121.0284 C7H5O2+ 1 121.0284 -0.18
121.0648 C8H9O+ 1 121.0648 -0.13
121.1012 C9H13+ 1 121.1012 -0.2
124.0757 C7H10NO+ 1 124.0757 0.12
128.0621 C10H8+ 1 128.0621 0.29
129.0697 C10H9+ 1 129.0699 -1.1
130.0777 C10H10+ 1 130.0777 0.22
131.0491 C9H7O+ 1 131.0491 -0.05
131.0855 C10H11+ 1 131.0855 -0.34
132.0569 C9H8O+ 1 132.057 -0.37
132.0932 C10H12+ 1 132.0934 -1.01
133.1012 C10H13+ 1 133.1012 -0.06
135.044 C8H7O2+ 1 135.0441 -0.57
135.0804 C9H11O+ 1 135.0804 -0.52
136.0393 C7H6NO2+ 1 136.0393 -0.18
139.0389 C7H7O3+ 1 139.039 -0.19
143.0854 C11H11+ 1 143.0855 -0.62
144.0809 C10H10N+ 1 144.0808 1.11
144.0935 C11H12+ 1 144.0934 1.09
145.0648 C10H9O+ 1 145.0648 -0.1
145.1011 C11H13+ 1 145.1012 -0.68
146.0234 C8H4NO2+ 1 146.0237 -1.47
146.0725 C10H10O+ 1 146.0726 -0.81
147.0804 C10H11O+ 1 147.0804 -0.17
147.1166 C11H15+ 1 147.1168 -1.26
149.0963 C10H13O+ 1 149.0961 1.61
150.0675 C9H10O2+ 1 150.0675 -0.15
155.0856 C12H11+ 1 155.0855 0.61
157.1011 C12H13+ 1 157.1012 -0.62
158.109 C12H14+ 1 158.109 -0.31
159.0804 C11H11O+ 1 159.0804 -0.24
159.1168 C12H15+ 1 159.1168 -0.39
164.0342 C8H6NO3+ 1 164.0342 -0.3
168.0656 C8H10NO3+ 1 168.0655 0.6
171.1171 C13H15+ 1 171.1168 1.71
172.1245 C13H16+ 1 172.1247 -0.68
173.096 C12H13O+ 1 173.0961 -0.25
176.0832 C11H12O2+ 1 176.0832 -0.15
182.0965 C13H12N+ 1 182.0964 0.63
187.1481 C14H19+ 1 187.1481 -0.12
192.081 C14H10N+ 2 192.0808 1.03
200.1195 C14H16O+ 1 200.1196 -0.16
204.1144 C13H16O2+ 1 204.1145 -0.23
205.1588 C14H21O+ 1 205.1587 0.35
208.0761 C14H10NO+ 1 208.0757 1.74
210.0913 C14H12NO+ 1 210.0913 -0.33
215.143 C15H19O+ 1 215.143 -0.28
226.0865 C14H12NO2+ 1 226.0863 1.25
236.0704 C15H10NO2+ 1 236.0706 -0.78
250.0855 C16H12NO2+ 1 250.0863 -3
254.0809 C15H12NO3+ 1 254.0812 -1.22
264.1016 C17H14NO2+ 1 264.1019 -1.13
268.0964 C16H14NO3+ 1 268.0968 -1.69
282.1123 C17H16NO3+ 1 282.1125 -0.62
283.1211 C17H17NO3+ 1 283.1203 2.69
296.1282 C18H18NO3+ 1 296.1281 0.14
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
53.0022 3736.7 1
53.0387 6908.1 2
55.0542 17069.8 5
57.0699 33175.4 9
65.0385 60669.1 18
66.0464 7620.2 2
67.0542 10454.9 3
69.0698 53860.9 16
71.0855 10992.9 3
77.0386 3605.3 1
79.0541 19228.8 5
81.0699 27112.9 8
83.0855 4509.2 1
89.0386 3435.9 1
90.0466 4039.4 1
91.0542 567644.3 171
92.0496 5240.3 1
93.0335 4931.3 1
93.0699 17031.7 5
95.0491 47699.8 14
95.0855 18169.5 5
103.0542 18781.3 5
105.0699 274454 82
107.0491 4609.2 1
107.0855 17603.5 5
108.0443 103098 31
111.0438 4769.4 1
115.054 25929.6 7
116.062 33680.7 10
117.0698 87164 26
118.0413 110816.6 33
118.0776 11175.9 3
119.0855 265228.9 79
120.0443 23612.1 7
121.0284 71387.4 21
121.0648 8731.9 2
121.1012 6093.4 1
124.0757 32371.8 9
128.0621 5718.4 1
129.0697 22489.7 6
130.0777 17429.2 5
131.0491 343906.2 103
131.0855 475630.1 143
132.0569 32025.8 9
132.0932 4616.2 1
133.1012 65998.8 19
135.044 16147.7 4
135.0804 19942.9 6
136.0393 382662.6 115
139.0389 56773.8 17
143.0854 42370.8 12
144.0809 8432.2 2
144.0935 19292.8 5
145.0648 654944.4 197
145.1011 520388.6 156
146.0234 15865.7 4
146.0725 43176 13
147.0804 9452.5 2
147.1166 3560.7 1
149.0963 9528.1 2
150.0675 29101.4 8
155.0856 8248.5 2
157.1011 59535.4 17
158.109 35234.5 10
159.0804 195348.1 58
159.1168 143645.9 43
164.0342 236109 71
168.0656 11550.7 3
171.1171 4141.8 1
172.1245 219642.3 66
173.096 37457.6 11
176.0832 6569.8 1
182.0965 7190.4 2
187.1481 43731.7 13
192.081 3748.7 1
200.1195 351339.6 105
204.1144 147880.7 44
205.1588 10232.5 3
208.0761 13413.9 4
210.0913 25497.3 7
215.143 3316198.8 999
226.0865 11358.7 3
236.0704 13506.9 4
250.0855 13685.7 4
254.0809 19960.3 6
264.1016 33666.8 10
268.0964 37099.2 11
282.1123 61704.4 18
283.1211 3400 1
296.1282 7832.5 2
//
