ACCESSION: MSBNK-LCSB-LU123105
RECORD_TITLE: Aplaviroc; 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 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 8332
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8329
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.012 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 6648483.375
MS$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$SPLASH: splash10-0pxr-2910000000-be0659152e942b8af5ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.09
53.0023 C3HO+ 1 53.0022 1.35
53.0386 C4H5+ 1 53.0386 -0.17
55.0178 C3H3O+ 1 55.0178 -0.36
55.0543 C4H7+ 1 55.0542 0.59
56.0495 C3H6N+ 1 56.0495 -0.42
57.0698 C4H9+ 1 57.0699 -0.48
63.0228 C5H3+ 1 63.0229 -2.43
65.0385 C5H5+ 1 65.0386 -0.45
67.0541 C5H7+ 1 67.0542 -1.18
68.997 C3HO2+ 1 68.9971 -1.82
71.0127 C3H3O2+ 1 71.0128 -1.39
75.0229 C6H3+ 1 75.0229 -0.62
77.0386 C6H5+ 1 77.0386 0.37
79.0178 C5H3O+ 1 79.0178 -0.66
79.0541 C6H7+ 1 79.0542 -1.06
81.0334 C5H5O+ 1 81.0335 -0.98
82.0652 C5H8N+ 1 82.0651 1.33
89.0385 C7H5+ 1 89.0386 -1.33
90.0463 C7H6+ 1 90.0464 -1.38
91.0542 C7H7+ 1 91.0542 0.17
93.0336 C6H5O+ 1 93.0335 0.63
95.0127 C5H3O2+ 2 95.0128 -0.2
95.0491 C6H7O+ 2 95.0491 -0.37
97.0396 C4H5N2O+ 1 97.0396 0.07
99.0553 C4H7N2O+ 1 99.0553 0.45
103.0176 C7H3O+ 2 103.0178 -2.76
103.0542 C8H7+ 1 103.0542 -0.25
105.0448 C6H5N2+ 1 105.0447 0.83
105.0699 C8H9+ 1 105.0699 0.48
107.0491 C7H7O+ 2 107.0491 -0.22
110.06 C6H8NO+ 1 110.06 -0.14
111.044 C6H7O2+ 2 111.0441 -0.32
111.0551 C5H7N2O+ 1 111.0553 -1.58
115.0542 C9H7+ 1 115.0542 -0.19
116.0621 C9H8+ 1 116.0621 0.11
117.07 C9H9+ 1 117.0699 1.19
118.0413 C8H6O+ 2 118.0413 0.25
121.0284 C7H5O2+ 2 121.0284 0.03
121.0395 C6H5N2O+ 1 121.0396 -1.25
123.0076 C6H3O3+ 2 123.0077 -0.89
127.0499 C5H7N2O2+ 1 127.0502 -2.28
127.0542 C10H7+ 1 127.0542 -0.38
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.38
131.0491 C9H7O+ 2 131.0491 -0.15
133.0646 C9H9O+ 2 133.0648 -1.25
139.039 C7H7O3+ 2 139.039 -0.07
139.0495 C6H7N2O2+ 2 139.0502 -5.36
139.0547 C11H7+ 1 139.0542 3.57
140.062 C11H8+ 1 140.0621 -0.14
141.0698 C11H9+ 1 141.0699 -0.22
142.0777 C11H10+ 1 142.0777 -0.2
143.0855 C11H11+ 1 143.0855 -0.18
145.0648 C10H9O+ 2 145.0648 -0.18
149.0346 C7H5N2O2+ 1 149.0346 0.1
152.0621 C12H8+ 1 152.0621 0.1
153.0699 C12H9+ 1 153.0699 -0.08
154.0777 C12H10+ 1 154.0777 -0.26
155.0605 C10H7N2+ 1 155.0604 0.68
155.0854 C12H11+ 1 155.0855 -0.63
157.0646 C11H9O+ 2 157.0648 -0.92
159.044 C10H7O2+ 2 159.0441 -0.43
165.0698 C13H9+ 1 165.0699 -0.33
168.0569 C12H8O+ 2 168.057 -0.31
169.0648 C12H9O+ 2 169.0648 0.07
170.0723 C12H10O+ 2 170.0726 -1.71
171.0803 C12H11O+ 2 171.0804 -0.7
179.0603 C12H7N2+ 2 179.0604 -0.67
181.0648 C13H9O+ 2 181.0648 -0.19
182.0726 C13H10O+ 2 182.0726 -0.09
183.0803 C13H11O+ 2 183.0804 -0.99
185.0596 C12H9O2+ 2 185.0597 -0.81
199.0392 C12H7O3+ 3 199.039 1.18
199.0754 C13H11O2+ 2 199.0754 0.3
209.0595 C14H9O2+ 2 209.0597 -0.78
212.0472 C13H8O3+ 3 212.0468 1.8
227.0702 C14H11O3+ 3 227.0703 -0.28
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
51.0228 3228.1 2
53.0023 13820.7 8
53.0386 33915.9 21
55.0178 38483.8 24
55.0543 6292.9 4
56.0495 11201.9 7
57.0698 9703.4 6
63.0228 4654 2
65.0385 1551603.1 999
67.0541 5457.4 3
68.997 6169.5 3
71.0127 3231.1 2
75.0229 28592.4 18
77.0386 12454.9 8
79.0178 12342.1 7
79.0541 16757.6 10
81.0334 5402.5 3
82.0652 3483.1 2
89.0385 4564.7 2
90.0463 4604.3 2
91.0542 34529.8 22
93.0336 50820.4 32
95.0127 35113.3 22
95.0491 70309.3 45
97.0396 11766.5 7
99.0553 13303.7 8
103.0176 13832.3 8
103.0542 47104.1 30
105.0448 33739.2 21
105.0699 6110.1 3
107.0491 1123864.4 723
110.06 3981 2
111.044 69561.4 44
111.0551 3481.3 2
115.0542 475922 306
116.0621 6053.2 3
117.07 18326.9 11
118.0413 3799.4 2
121.0284 134673.4 86
121.0395 64305.7 41
123.0076 12927.9 8
127.0499 3977.5 2
127.0542 31373.8 20
128.062 526659.4 339
129.0698 498380.8 320
131.0491 194350.4 125
133.0646 36727.5 23
139.039 32673.1 21
139.0495 4166.7 2
139.0547 6172.9 3
140.062 11685.5 7
141.0698 127664.9 82
142.0777 14928 9
143.0855 99561.5 64
145.0648 93946.5 60
149.0346 96265 61
152.0621 263325.5 169
153.0699 1181339.5 760
154.0777 624854.8 402
155.0605 142918.7 92
155.0854 1359579 875
157.0646 33695.8 21
159.044 13406.2 8
165.0698 85873.7 55
168.0569 122990.2 79
169.0648 32759.3 21
170.0723 7167.4 4
171.0803 72294.1 46
179.0603 18525.7 11
181.0648 572129.4 368
182.0726 373202 240
183.0803 48445.3 31
185.0596 14085.4 9
199.0392 6114.6 3
199.0754 57247.1 36
209.0595 79679.7 51
212.0472 6418 4
227.0702 986705.8 635
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