ACCESSION: MSBNK-LCSB-LU123155
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 3969
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3968
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 NEGATIVE
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 15.958 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 229.0506
MS$FOCUSED_ION: PRECURSOR_M/Z 576.3079
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3791242.611816
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$SPLASH: splash10-002g-6900000000-f31844902695df432360
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0407 C2H5N2O- 1 73.0407 -1
  80.0505 C5H6N- 1 80.0506 -0.98
  84.0091 C3H2NO2- 1 84.0091 -0.03
  92.0506 C6H6N- 1 92.0506 0.46
  93.0346 C6H5O- 1 93.0346 0.65
  95.0503 C6H7O- 2 95.0502 0.47
  97.0045 C3HN2O2- 1 97.0044 1.1
  98.0975 C6H12N- 1 98.0975 -0.28
  100.0768 C5H10NO- 1 100.0768 0.26
  106.0422 C7H6O- 2 106.0424 -1.56
  107.0502 C7H7O- 2 107.0502 -0.24
  108.0217 C6H4O2- 2 108.0217 -0.21
  108.0455 C6H6NO- 1 108.0455 -0.05
  118.0299 C7H4NO- 1 118.0298 0.3
  120.0455 C7H6NO- 1 120.0455 -0.29
  123.0452 C7H7O2- 2 123.0452 0.29
  127.0876 C6H11N2O- 1 127.0877 -0.43
  129.1033 C6H13N2O- 1 129.1033 -0.02
  132.0457 C8H6NO- 1 132.0455 1.63
  133.0533 C8H7NO- 1 133.0533 0.15
  136.0404 C7H6NO2- 1 136.0404 -0.28
  154.0748 C7H10N2O2- 1 154.0748 0.39
  155.0825 C7H11N2O2- 1 155.0826 -0.87
  165.0428 C8H7NO3- 2 165.0431 -2.17
  169.0658 C12H9O- 2 169.0659 -0.74
  172.0768 C11H10NO- 1 172.0768 0.14
  182.0737 C13H10O- 2 182.0737 -0.15
  183.0816 C13H11O- 2 183.0815 0.29
  238.1556 C12H20N3O2- 3 238.1561 -2.26
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  73.0407 3813.2 113
  80.0505 3045.2 90
  84.0091 3842.1 114
  92.0506 5844.3 174
  93.0346 33436.4 999
  95.0503 6634.8 198
  97.0045 18321.3 547
  98.0975 3324.4 99
  100.0768 3196.6 95
  106.0422 5491.1 164
  107.0502 2336.1 69
  108.0217 4555.9 136
  108.0455 8722.5 260
  118.0299 7416.6 221
  120.0455 3158.2 94
  123.0452 10310.5 308
  127.0876 7125 212
  129.1033 11753.9 351
  132.0457 3161.5 94
  133.0533 2409.1 71
  136.0404 7713.4 230
  154.0748 5898.7 176
  155.0825 5932.2 177
  165.0428 2027.4 60
  169.0658 2391.6 71
  172.0768 3143.1 93
  182.0737 3767.5 112
  183.0816 3976.3 118
  238.1556 3459.6 103
//