ACCESSION: MSBNK-LCSB-LU033303
RECORD_TITLE: AM580; LC-ESI-QFT; MS2; CE: 45; 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 10187
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10186
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 7928900
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-0490000000-9c7e56147c1b7e72ed04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.01
57.0699 C4H9+ 1 57.0699 -0.13
65.0386 C5H5+ 1 65.0386 -0.19
69.0698 C5H9+ 1 69.0699 -0.39
71.0855 C5H11+ 1 71.0855 -0.66
81.0698 C6H9+ 1 81.0699 -0.53
91.0542 C7H7+ 1 91.0542 0.16
95.0492 C6H7O+ 1 95.0491 0.98
105.0699 C8H9+ 1 105.0699 0.47
108.0444 C6H6NO+ 1 108.0444 -0.31
111.1169 C8H15+ 1 111.1168 0.33
117.0699 C9H9+ 1 117.0699 -0.02
118.0414 C8H6O+ 1 118.0413 0.34
119.0856 C9H11+ 1 119.0855 0.5
120.0443 C7H6NO+ 1 120.0444 -0.59
121.0285 C7H5O2+ 1 121.0284 0.63
124.0757 C7H10NO+ 1 124.0757 0.24
131.0492 C9H7O+ 1 131.0491 0.19
131.0856 C10H11+ 1 131.0855 0.47
132.0569 C9H8O+ 1 132.057 -0.48
133.1012 C10H13+ 1 133.1012 0.17
136.0394 C7H6NO2+ 1 136.0393 0.38
139.039 C7H7O3+ 1 139.039 0.36
145.0648 C10H9O+ 1 145.0648 0.32
145.1012 C11H13+ 1 145.1012 0.26
146.0237 C8H4NO2+ 1 146.0237 0.41
146.0726 C10H10O+ 1 146.0726 -0.19
155.0856 C12H11+ 1 155.0855 0.41
159.0805 C11H11O+ 1 159.0804 0.24
159.1166 C12H15+ 1 159.1168 -1.44
164.0342 C8H6NO3+ 1 164.0342 0.07
168.0659 C8H10NO3+ 1 168.0655 2.51
172.1246 C13H16+ 1 172.1247 -0.23
173.0962 C12H13O+ 1 173.0961 0.36
173.1323 C13H17+ 1 173.1325 -0.92
182.0964 C13H12N+ 2 182.0964 -0.38
187.1481 C14H19+ 1 187.1481 -0.2
197.1326 C15H17+ 1 197.1325 0.65
200.1196 C14H16O+ 1 200.1196 0.07
204.1144 C13H16O2+ 1 204.1145 -0.38
205.1585 C14H21O+ 1 205.1587 -0.99
210.091 C14H12NO+ 1 210.0913 -1.49
215.1431 C15H19O+ 1 215.143 0.15
224.1066 C15H14NO+ 1 224.107 -1.62
226.086 C14H12NO2+ 1 226.0863 -1.32
236.0707 C15H10NO2+ 1 236.0706 0.58
238.1226 C16H16NO+ 1 238.1226 -0.19
242.0806 C14H12NO3+ 1 242.0812 -2.48
250.0859 C16H12NO2+ 1 250.0863 -1.36
254.0812 C15H12NO3+ 1 254.0812 0.1
264.1019 C17H14NO2+ 1 264.1019 0.03
268.0969 C16H14NO3+ 1 268.0968 0.13
278.1168 C18H16NO2+ 1 278.1176 -2.81
282.1125 C17H16NO3+ 1 282.1125 0.14
283.121 C17H17NO3+ 1 283.1203 2.37
296.1283 C18H18NO3+ 1 296.1281 0.55
310.1436 C19H20NO3+ 1 310.1438 -0.46
352.1908 C22H26NO3+ 1 352.1907 0.35
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
55.0543 5292.7 1
57.0699 9401.8 2
65.0386 10036 2
69.0698 45432.5 12
71.0855 7403.1 2
81.0698 4253.3 1
91.0542 355438.3 98
95.0492 11593.4 3
105.0699 354035.8 98
108.0444 12076.4 3
111.1169 22961 6
117.0699 5115 1
118.0414 22440.7 6
119.0856 403075.8 111
120.0443 30577 8
121.0285 34328.2 9
124.0757 16734.6 4
131.0492 146970.2 40
131.0856 52161.3 14
132.0569 8029.5 2
133.1012 272052.4 75
136.0394 154643.1 42
139.039 31360.6 8
145.0648 244619.5 67
145.1012 51992.7 14
146.0237 29950.3 8
146.0726 10517.5 2
155.0856 6356.5 1
159.0805 130388.4 36
159.1166 11685 3
164.0342 487952.9 135
168.0659 5560.6 1
172.1246 18164.7 5
173.0962 15441.1 4
173.1323 4577.7 1
182.0964 5065.8 1
187.1481 10856.9 3
197.1326 16725.5 4
200.1196 39945.9 11
204.1144 4843.6 1
205.1585 7005 1
210.091 14881.8 4
215.1431 3601296 999
224.1066 7288 2
226.086 4201.2 1
236.0707 9281 2
238.1226 7509.8 2
242.0806 8371.8 2
250.0859 19739.9 5
254.0812 46587.4 12
264.1019 105508.4 29
268.0969 247091.1 68
278.1168 5443.9 1
282.1125 453688.9 125
283.121 6599.4 1
296.1283 140017.2 38
310.1436 21634.2 6
352.1908 254519.5 70
//
