ACCESSION: MSBNK-LCSB-LU033305
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 10139
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10138
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 19.378 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 6720733.125
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: splash10-0ku5-2920000000-f4899d552efda62046e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.69
53.0386 C4H5+ 1 53.0386 0.53
55.0179 C3H3O+ 1 55.0178 0.4
55.0542 C4H7+ 1 55.0542 -0.03
57.0699 C4H9+ 1 57.0699 0.27
65.0386 C5H5+ 1 65.0386 -0.07
66.0464 C5H6+ 1 66.0464 0.1
67.0542 C5H7+ 1 67.0542 -0.42
69.0699 C5H9+ 1 69.0699 -0.17
71.0854 C5H11+ 1 71.0855 -1.3
77.0386 C6H5+ 1 77.0386 -0.29
78.0464 C6H6+ 1 78.0464 -0.22
79.0542 C6H7+ 1 79.0542 0.11
80.0494 C5H6N+ 1 80.0495 -0.35
81.0335 C5H5O+ 1 81.0335 -0.05
81.0699 C6H9+ 1 81.0699 0.31
83.0854 C6H11+ 1 83.0855 -0.95
89.0386 C7H5+ 1 89.0386 -0.13
90.0339 C6H4N+ 1 90.0338 1.02
90.0464 C7H6+ 1 90.0464 0.14
91.0543 C7H7+ 1 91.0542 0.42
92.0496 C6H6N+ 1 92.0495 0.88
93.0336 C6H5O+ 1 93.0335 1.03
93.0699 C7H9+ 1 93.0699 0.2
94.0416 C6H6O+ 1 94.0413 2.5
95.0492 C6H7O+ 1 95.0491 0.34
95.0856 C7H11+ 1 95.0855 0.33
103.0543 C8H7+ 1 103.0542 0.4
104.0621 C8H8+ 1 104.0621 0.14
105.0699 C8H9+ 1 105.0699 0.69
107.0492 C7H7O+ 1 107.0491 0.2
107.0855 C8H11+ 1 107.0855 0.12
108.0444 C6H6NO+ 1 108.0444 0.19
111.0441 C6H7O2+ 1 111.0441 0
115.0543 C9H7+ 1 115.0542 0.44
116.0621 C9H8+ 1 116.0621 0.4
117.0699 C9H9+ 1 117.0699 0.3
118.0413 C8H6O+ 1 118.0413 0.28
118.0776 C9H10+ 1 118.0777 -0.63
119.0856 C9H11+ 1 119.0855 0.69
120.0444 C7H6NO+ 1 120.0444 -0.14
121.0284 C7H5O2+ 1 121.0284 0.13
121.0648 C8H9O+ 1 121.0648 0.12
121.1013 C9H13+ 1 121.1012 0.81
122.0364 C7H6O2+ 1 122.0362 1.16
124.0758 C7H10NO+ 1 124.0757 0.92
128.062 C10H8+ 1 128.0621 -0.54
129.0699 C10H9+ 1 129.0699 0.08
130.0778 C10H10+ 1 130.0777 0.45
131.0493 C9H7O+ 1 131.0491 0.89
131.0856 C10H11+ 1 131.0855 0.36
132.057 C9H8O+ 1 132.057 0.44
132.0935 C10H12+ 1 132.0934 1.07
133.0648 C9H9O+ 1 133.0648 0.34
133.1012 C10H13+ 1 133.1012 0.28
135.0441 C8H7O2+ 1 135.0441 0.67
135.0804 C9H11O+ 1 135.0804 0.05
136.0394 C7H6NO2+ 1 136.0393 0.83
136.0519 C8H8O2+ 1 136.0519 -0.21
139.039 C7H7O3+ 1 139.039 0.14
141.07 C11H9+ 1 141.0699 1.17
142.0775 C11H10+ 1 142.0777 -1.08
143.0856 C11H11+ 1 143.0855 0.76
144.0809 C10H10N+ 1 144.0808 1.11
144.0934 C11H12+ 1 144.0934 0.46
145.0649 C10H9O+ 1 145.0648 0.64
145.1012 C11H13+ 1 145.1012 0.16
146.0237 C8H4NO2+ 1 146.0237 0.1
146.0726 C10H10O+ 1 146.0726 0.02
146.1089 C11H14+ 1 146.109 -0.66
147.0806 C10H11O+ 1 147.0804 1.39
147.1166 C11H15+ 1 147.1168 -1.57
148.0522 C9H8O2+ 1 148.0519 2.28
149.0962 C10H13O+ 1 149.0961 0.49
150.0676 C9H10O2+ 1 150.0675 0.15
155.0857 C12H11+ 1 155.0855 1.2
156.0934 C12H12+ 1 156.0934 0.13
157.1013 C12H13+ 1 157.1012 0.54
158.1092 C12H14+ 1 158.109 0.94
159.0805 C11H11O+ 1 159.0804 0.53
159.1169 C12H15+ 1 159.1168 0.28
162.0675 C10H10O2+ 1 162.0675 -0.13
164.0342 C8H6NO3+ 1 164.0342 -0.11
165.0698 C13H9+ 1 165.0699 -0.56
168.066 C8H10NO3+ 1 168.0655 2.69
170.1091 C13H14+ 1 170.109 0.36
171.1172 C13H15+ 1 171.1168 2.07
172.1247 C13H16+ 1 172.1247 0.21
173.0959 C12H13O+ 1 173.0961 -1.05
176.083 C11H12O2+ 1 176.0832 -0.93
180.0808 C13H10N+ 1 180.0808 0.26
187.1483 C14H19+ 1 187.1481 1.1
192.0818 C14H10N+ 1 192.0808 5.08
200.1197 C14H16O+ 1 200.1196 0.45
204.1146 C13H16O2+ 1 204.1145 0.59
205.1588 C14H21O+ 1 205.1587 0.57
208.0763 C14H10NO+ 1 208.0757 2.92
210.0911 C14H12NO+ 1 210.0913 -1.13
215.1431 C15H19O+ 1 215.143 0.43
226.0863 C14H12NO2+ 1 226.0863 0.24
236.0708 C15H10NO2+ 1 236.0706 0.9
254.0825 C15H12NO3+ 1 254.0812 5.27
264.1021 C17H14NO2+ 1 264.1019 0.72
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
53.0022 9318.9 10
53.0386 14491.9 15
55.0179 4504.5 4
55.0542 19455.9 20
57.0699 62719.9 67
65.0386 204454.3 219
66.0464 28785.2 30
67.0542 32683.6 35
69.0699 56862.4 61
71.0854 6884.9 7
77.0386 7037.7 7
78.0464 9456.9 10
79.0542 41805.2 44
80.0494 3280.1 3
81.0335 20044.6 21
81.0699 44908.3 48
83.0854 7611.5 8
89.0386 9666.6 10
90.0339 5168 5
90.0464 23991.7 25
91.0543 829819.3 890
92.0496 6912.1 7
93.0336 11293.4 12
93.0699 40956 43
94.0416 6319 6
95.0492 55667.1 59
95.0856 31764.2 34
103.0543 78781.1 84
104.0621 10013.2 10
105.0699 313412.8 336
107.0492 10020.7 10
107.0855 30952.3 33
108.0444 228283.2 245
111.0441 9312.6 9
115.0543 157853.8 169
116.0621 230161.4 247
117.0699 267557.9 287
118.0413 128325.2 137
118.0776 27413.2 29
119.0856 168027.4 180
120.0444 4512 4
121.0284 66497.8 71
121.0648 25255.7 27
121.1013 6788.1 7
122.0364 13248.3 14
124.0758 23077.6 24
128.062 26143 28
129.0699 141380.6 151
130.0778 114506.5 122
131.0493 218094.8 234
131.0856 795439.5 853
132.057 25754 27
132.0935 16146.5 17
133.0648 6718.3 7
133.1012 52884 56
135.0441 12116.7 13
135.0804 44606 47
136.0394 231078.9 248
136.0519 36935.5 39
139.039 24933.8 26
141.07 4980.3 5
142.0775 22358.8 24
143.0856 163172 175
144.0809 3861.2 4
144.0934 69765.4 74
145.0649 405183.3 434
145.1012 675496.4 725
146.0237 4272.9 4
146.0726 25598.1 27
146.1089 3159.1 3
147.0806 4279.4 4
147.1166 4800.7 5
148.0522 3467.6 3
149.0962 9719.3 10
150.0676 91733.8 98
155.0857 6984.6 7
156.0934 4247.2 4
157.1013 345988.6 371
158.1092 61110.2 65
159.0805 92321.2 99
159.1169 174882 187
162.0675 7848.5 8
164.0342 37475.2 40
165.0698 7085.1 7
168.066 7081.3 7
170.1091 10941.2 11
171.1172 12269.5 13
172.1247 358607.2 384
173.0959 15939.9 17
176.083 14254.3 15
180.0808 7163.1 7
187.1483 28677.3 30
192.0818 2849.6 3
200.1197 308149.3 330
204.1146 432112.2 463
205.1588 5586.3 5
208.0763 14633.3 15
210.0911 3427.2 3
215.1431 930680.8 999
226.0863 6605.7 7
236.0708 3043.4 3
254.0825 2812.1 3
264.1021 3613.4 3
//
