ACCESSION: MSBNK-LCSB-LU033306
RECORD_TITLE: AM580; LC-ESI-QFT; MS2; CE: 90; 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 10123
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10122
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 5230107.625
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: splash10-066u-3900000000-d276b3524ffb3458b847
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.33
53.0386 C4H5+ 1 53.0386 0.6
55.0179 C3H3O+ 1 55.0178 0.26
55.0542 C4H7+ 1 55.0542 0.11
57.0699 C4H9+ 1 57.0699 0.14
65.0385 C5H5+ 1 65.0386 -0.42
66.0464 C5H6+ 1 66.0464 -0.36
67.0542 C5H7+ 1 67.0542 -0.87
69.0698 C5H9+ 1 69.0699 -0.95
77.0386 C6H5+ 1 77.0386 -0.09
78.0464 C6H6+ 1 78.0464 -0.42
79.0542 C6H7+ 1 79.0542 -0.08
80.0496 C5H6N+ 1 80.0495 1.94
81.0335 C5H5O+ 1 81.0335 0.04
81.0699 C6H9+ 1 81.0699 0.31
83.0855 C6H11+ 1 83.0855 -0.03
89.0386 C7H5+ 1 89.0386 0.04
90.034 C6H4N+ 1 90.0338 2.38
90.0464 C7H6+ 1 90.0464 0.31
91.0542 C7H7+ 1 91.0542 0.16
92.0494 C6H6N+ 1 92.0495 -0.37
93.0336 C6H5O+ 1 93.0335 1.69
93.0699 C7H9+ 1 93.0699 0.7
94.0414 C6H6O+ 1 94.0413 0.39
95.0491 C6H7O+ 1 95.0491 0.02
95.0855 C7H11+ 1 95.0855 -0.71
103.0542 C8H7+ 1 103.0542 0.18
104.0619 C8H8+ 1 104.0621 -1.18
105.0699 C8H9+ 1 105.0699 0.4
107.0491 C7H7O+ 1 107.0491 -0.23
107.0855 C8H11+ 1 107.0855 -0.45
108.0444 C6H6NO+ 1 108.0444 -0.09
111.0441 C6H7O2+ 1 111.0441 0.41
115.0542 C9H7+ 1 115.0542 0.17
116.0621 C9H8+ 1 116.0621 0.21
117.0699 C9H9+ 1 117.0699 0.04
118.0414 C8H6O+ 1 118.0413 0.47
118.0777 C9H10+ 1 118.0777 -0.24
119.0856 C9H11+ 1 119.0855 0.43
121.0284 C7H5O2+ 1 121.0284 -0.12
121.0647 C8H9O+ 1 121.0648 -0.57
121.1014 C9H13+ 1 121.1012 1.63
122.0362 C7H6O2+ 1 122.0362 0.04
124.076 C7H10NO+ 1 124.0757 2.39
128.062 C10H8+ 1 128.0621 -0.07
129.0699 C10H9+ 1 129.0699 -0.04
130.0778 C10H10+ 1 130.0777 0.45
131.0492 C9H7O+ 1 131.0491 0.65
131.0856 C10H11+ 1 131.0855 0.24
132.0571 C9H8O+ 1 132.057 1.02
132.0935 C10H12+ 1 132.0934 0.95
133.0649 C9H9O+ 1 133.0648 1.15
133.1012 C10H13+ 1 133.1012 0.28
135.044 C8H7O2+ 1 135.0441 -0.23
135.0804 C9H11O+ 1 135.0804 -0.63
136.0394 C7H6NO2+ 1 136.0393 0.49
136.0519 C8H8O2+ 1 136.0519 0.13
139.0391 C7H7O3+ 1 139.039 0.69
141.0699 C11H9+ 1 141.0699 -0.13
142.0778 C11H10+ 1 142.0777 0.43
143.0856 C11H11+ 1 143.0855 0.23
144.0934 C11H12+ 1 144.0934 0.56
145.0649 C10H9O+ 1 145.0648 0.85
145.1012 C11H13+ 1 145.1012 0.16
146.0728 C10H10O+ 1 146.0726 1.49
146.1094 C11H14+ 1 146.109 2.58
147.0807 C10H11O+ 1 147.0804 2.01
147.1174 C11H15+ 1 147.1168 3.61
148.0519 C9H8O2+ 1 148.0519 0.32
150.0676 C9H10O2+ 1 150.0675 0.36
155.0857 C12H11+ 1 155.0855 1
156.0936 C12H12+ 1 156.0934 1.4
157.1012 C12H13+ 1 157.1012 0.35
158.1089 C12H14+ 1 158.109 -0.51
159.0806 C11H11O+ 1 159.0804 0.72
159.1168 C12H15+ 1 159.1168 -0.2
162.0677 C10H10O2+ 1 162.0675 1
164.0346 C8H6NO3+ 1 164.0342 2.12
165.0702 C13H9+ 1 165.0699 2.12
167.0731 C12H9N+ 1 167.073 0.78
170.1091 C13H14+ 1 170.109 0.45
171.1168 C13H15+ 1 171.1168 -0.25
172.1246 C13H16+ 1 172.1247 -0.23
173.0961 C12H13O+ 1 173.0961 0.1
176.0825 C11H12O2+ 1 176.0832 -3.7
180.0808 C13H10N+ 2 180.0808 -0.08
187.1481 C14H19+ 1 187.1481 0.04
200.1198 C14H16O+ 1 200.1196 0.99
204.1145 C13H16O2+ 1 204.1145 0.22
208.0756 C14H10NO+ 1 208.0757 -0.31
215.1431 C15H19O+ 1 215.143 0.22
226.0865 C14H12NO2+ 1 226.0863 1.05
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
53.0022 11958.6 11
53.0386 30015.6 29
55.0179 3799.5 3
55.0542 23244 22
57.0699 83087 81
65.0385 273810.1 269
66.0464 41598.5 40
67.0542 34956.3 34
69.0698 39542.7 38
77.0386 7238.9 7
78.0464 16577.1 16
79.0542 79866.2 78
80.0496 4716.6 4
81.0335 43083.2 42
81.0699 27021.8 26
83.0855 5121 5
89.0386 18184 17
90.034 11703.5 11
90.0464 42696.8 42
91.0542 1015571.5 999
92.0494 6697.2 6
93.0336 10479.4 10
93.0699 23915.2 23
94.0414 8249.1 8
95.0491 61290.2 60
95.0855 19098.2 18
103.0542 143443.9 141
104.0619 16294.1 16
105.0699 295013.6 290
107.0491 11638.8 11
107.0855 19704 19
108.0444 209568.1 206
111.0441 8761.5 8
115.0542 334821.5 329
116.0621 396321.1 389
117.0699 275734.4 271
118.0414 46719.9 45
118.0777 18327.5 18
119.0856 106766.3 105
121.0284 30664.8 30
121.0647 21780.5 21
121.1014 2579 2
122.0362 19500.7 19
124.076 8489.1 8
128.062 91644.6 90
129.0699 306428.1 301
130.0778 196657.3 193
131.0492 78472.8 77
131.0856 462618.9 455
132.0571 7046.9 6
132.0935 9185.5 9
133.0649 6675.9 6
133.1012 39977.2 39
135.044 5775.5 5
135.0804 29680.7 29
136.0394 60357.2 59
136.0519 35103.1 34
139.0391 7310.2 7
141.0699 14996.7 14
142.0778 105868.8 104
143.0856 239692.9 235
144.0934 72886.5 71
145.0649 116518.5 114
145.1012 256303.7 252
146.0728 6066.7 5
146.1094 4273.9 4
147.0807 2518.7 2
147.1174 2409.6 2
148.0519 8501.9 8
150.0676 75629.3 74
155.0857 7477.7 7
156.0936 10397.4 10
157.1012 497864.2 489
158.1089 25198.5 24
159.0806 16674.1 16
159.1168 63873.2 62
162.0677 24401.3 24
164.0346 3900.4 3
165.0702 4195.8 4
167.0731 6322.5 6
170.1091 6634.9 6
171.1168 17670.5 17
172.1246 159237.6 156
173.0961 4698.6 4
176.0825 6134.4 6
180.0808 4902.5 4
187.1481 2723.6 2
200.1198 67993.1 66
204.1145 256540.8 252
208.0756 9874.5 9
215.1431 103119.6 101
226.0865 2854.3 2
//
