ACCESSION: MSBNK-LCSB-LU123106
RECORD_TITLE: Aplaviroc; 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 1231
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8318
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8316
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Aplaviroc
CH$NAME: 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H43N3O6
CH$EXACT_MASS: 577.3152
CH$SMILES: CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
CH$IUPAC: InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
CH$LINK: CAS
674782-28-6
CH$LINK: PUBCHEM
CID:3001322
CH$LINK: INCHIKEY
GWNOTCOIYUNTQP-FQLXRVMXSA-N
CH$LINK: CHEMSPIDER
2272720
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.012 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 578.3225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5936570.375
MS$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$SPLASH: splash10-0ldi-4900000000-322b091a3f66e385cde9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.07
53.0022 C3HO+ 1 53.0022 0.56
53.0386 C4H5+ 1 53.0386 0.04
55.0179 C3H3O+ 1 55.0178 0.33
55.0542 C4H7+ 1 55.0542 -0.03
56.0494 C3H6N+ 1 56.0495 -1.17
57.0698 C4H9+ 1 57.0699 -0.75
63.0228 C5H3+ 1 63.0229 -1.4
65.0386 C5H5+ 1 65.0386 -0.21
67.0542 C5H7+ 1 67.0542 -0.95
68.997 C3HO2+ 1 68.9971 -1.27
71.0128 C3H3O2+ 1 71.0128 0.01
75.0229 C6H3+ 1 75.0229 -0.42
77.0385 C6H5+ 1 77.0386 -1.61
79.0179 C5H3O+ 1 79.0178 0.21
79.0542 C6H7+ 1 79.0542 -0.48
81.0334 C5H5O+ 1 81.0335 -1.08
89.0386 C7H5+ 1 89.0386 -0.04
90.0465 C7H6+ 1 90.0464 0.57
91.0543 C7H7+ 1 91.0542 0.59
93.0335 C6H5O+ 2 93.0335 0.22
95.0128 C5H3O2+ 2 95.0128 0.6
95.0491 C6H7O+ 2 95.0491 0.03
97.0397 C4H5N2O+ 1 97.0396 0.62
99.0553 C4H7N2O+ 1 99.0553 -0.09
103.0178 C7H3O+ 2 103.0178 -0.32
103.0542 C8H7+ 1 103.0542 0.12
105.0447 C6H5N2+ 1 105.0447 0.1
105.0698 C8H9+ 1 105.0699 -0.31
107.0491 C7H7O+ 2 107.0491 -0.01
111.044 C6H7O2+ 2 111.0441 -0.25
111.0551 C5H7N2O+ 1 111.0553 -2.06
115.0542 C9H7+ 1 115.0542 0.14
116.0622 C9H8+ 1 116.0621 1.36
117.0698 C9H9+ 1 117.0699 -0.44
118.0413 C8H6O+ 2 118.0413 0.06
121.0284 C7H5O2+ 2 121.0284 0.1
121.0396 C6H5N2O+ 1 121.0396 -0.56
123.0076 C6H3O3+ 2 123.0077 -0.33
127.0542 C10H7+ 1 127.0542 -0.14
128.062 C10H8+ 1 128.0621 -0.05
129.0699 C10H9+ 1 129.0699 -0.14
131.0492 C9H7O+ 2 131.0491 0.2
133.0647 C9H9O+ 2 133.0648 -0.44
139.0389 C7H7O3+ 2 139.039 -0.51
139.0542 C11H7+ 1 139.0542 -0.05
140.0621 C11H8+ 1 140.0621 0.63
141.0699 C11H9+ 1 141.0699 -0.11
142.0777 C11H10+ 1 142.0777 0.12
143.0855 C11H11+ 1 143.0855 -0.18
145.0648 C10H9O+ 2 145.0648 -0.18
149.0347 C7H5N2O2+ 1 149.0346 0.92
152.0621 C12H8+ 1 152.0621 0.3
153.0699 C12H9+ 1 153.0699 0.02
154.0777 C12H10+ 1 154.0777 -0.06
155.0603 C10H7N2+ 1 155.0604 -0.2
155.0855 C12H11+ 1 155.0855 -0.34
157.065 C11H9O+ 2 157.0648 1.51
159.044 C10H7O2+ 2 159.0441 -0.43
165.07 C13H9+ 1 165.0699 0.6
168.0569 C12H8O+ 2 168.057 -0.13
169.0648 C12H9O+ 2 169.0648 -0.11
170.0725 C12H10O+ 2 170.0726 -0.63
171.0804 C12H11O+ 2 171.0804 -0.52
179.0604 C12H7N2+ 2 179.0604 0.01
181.0648 C13H9O+ 2 181.0648 0.06
182.0727 C13H10O+ 2 182.0726 0.67
183.0806 C13H11O+ 2 183.0804 0.68
185.0598 C12H9O2+ 2 185.0597 0.59
199.0757 C13H11O2+ 2 199.0754 1.52
209.06 C14H9O2+ 2 209.0597 1.26
212.0466 C13H8O3+ 3 212.0468 -0.94
227.0703 C14H11O3+ 3 227.0703 -0.08
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
51.0229 3349.9 1
53.0022 33245.9 10
53.0386 56611.2 17
55.0179 40335.1 12
55.0542 8809.7 2
56.0494 9631.4 2
57.0698 8749.3 2
63.0228 7191.2 2
65.0386 3291877.5 999
67.0542 9241.2 2
68.997 11050.3 3
71.0128 5240.4 1
75.0229 103988.5 31
77.0385 28359.1 8
79.0179 14341.3 4
79.0542 52830.2 16
81.0334 6885 2
89.0386 11428 3
90.0465 6196.6 1
91.0543 56322.4 17
93.0335 54149.5 16
95.0128 46043.4 13
95.0491 162823.5 49
97.0397 11141.7 3
99.0553 9519.2 2
103.0178 35961.3 10
103.0542 100919.9 30
105.0447 64572.8 19
105.0698 19076.6 5
107.0491 1674161.5 508
111.044 89248.9 27
111.0551 5267.8 1
115.0542 597619.2 181
116.0622 15943.3 4
117.0698 23462.3 7
118.0413 7774.1 2
121.0284 112983.5 34
121.0396 86247.4 26
123.0076 6070.9 1
127.0542 69559 21
128.062 845244.4 256
129.0699 437663 132
131.0492 197988.3 60
133.0647 26213.6 7
139.0389 19610.1 5
139.0542 22780.1 6
140.0621 22039.3 6
141.0699 153271.9 46
142.0777 14708.3 4
143.0855 47060.3 14
145.0648 152653 46
149.0347 64054.8 19
152.0621 582769.9 176
153.0699 1072096 325
154.0777 442132.8 134
155.0603 196709.6 59
155.0855 487911.3 148
157.065 23418 7
159.044 10743.8 3
165.07 75011.5 22
168.0569 85456.4 25
169.0648 77053.8 23
170.0725 8418.6 2
171.0804 33919.6 10
179.0604 27551.1 8
181.0648 494722.6 150
182.0727 161070.3 48
183.0806 16542.8 5
185.0598 7200.8 2
199.0757 11026.5 3
209.06 23331.3 7
212.0466 5928.1 1
227.0703 131359.4 39
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