ACCESSION: MSBNK-LCSB-LU123154
RECORD_TITLE: Aplaviroc; LC-ESI-QFT; MS2; CE: 60; 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 3955
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3954
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3525184.748535
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$SPLASH: splash10-056r-2900000000-5aebd3ecc299b09a6324
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0191 C4H3O- 1 67.0189 1.89
  73.0408 C2H5N2O- 1 73.0407 1.51
  80.0505 C5H6N- 1 80.0506 -0.59
  84.0091 C3H2NO2- 1 84.0091 -0.39
  92.0507 C6H6N- 1 92.0506 0.88
  93.0346 C6H5O- 2 93.0346 0.07
  95.0502 C6H7O- 2 95.0502 -0.74
  97.0044 C3HN2O2- 1 97.0044 0.55
  98.0975 C6H12N- 1 98.0975 0.18
  100.0769 C5H10NO- 1 100.0768 1.41
  106.0423 C7H6O- 2 106.0424 -1.2
  108.0216 C6H4O2- 2 108.0217 -0.35
  108.0454 C6H6NO- 1 108.0455 -0.47
  110.0611 C6H8NO- 1 110.0611 -0.54
  118.0299 C7H4NO- 1 118.0298 0.3
  120.0458 C7H6NO- 1 120.0455 2.38
  122.0612 C7H8NO- 1 122.0611 0.46
  123.0451 C7H7O2- 2 123.0452 -0.02
  127.0877 C6H11N2O- 1 127.0877 0.11
  129.1033 C6H13N2O- 1 129.1033 -0.02
  132.0455 C8H6NO- 1 132.0455 -0.1
  133.0534 C8H7NO- 1 133.0533 0.38
  136.0403 C7H6NO2- 1 136.0404 -0.62
  138.0323 C7H6O3- 2 138.0322 0.37
  148.0402 C8H6NO2- 1 148.0404 -1.69
  154.0749 C7H10N2O2- 1 154.0748 0.49
  155.0826 C7H11N2O2- 1 155.0826 -0.08
  165.0437 C8H7NO3- 2 165.0431 3.19
  169.066 C12H9O- 2 169.0659 0.7
  172.0769 C11H10NO- 1 172.0768 0.76
  182.0738 C13H10O- 2 182.0737 0.61
  183.0816 C13H11O- 2 183.0815 0.54
  208.0762 C14H10NO- 2 208.0768 -2.68
  209.1292 C11H17N2O2- 2 209.1296 -1.64
  210.0926 C14H12NO- 2 210.0924 0.57
  238.1563 C12H20N3O2- 3 238.1561 0.88
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  67.0191 2280.1 48
  73.0408 6140.6 129
  80.0505 5489.8 116
  84.0091 12797.9 270
  92.0507 6267.8 132
  93.0346 20919.8 442
  95.0502 3882.8 82
  97.0044 22814 482
  98.0975 4401.9 93
  100.0769 3736.4 79
  106.0423 12970.5 274
  108.0216 8332.1 176
  108.0454 13776.2 291
  110.0611 4869.9 102
  118.0299 6829.8 144
  120.0458 3014.3 63
  122.0612 2251.1 47
  123.0451 8988.7 190
  127.0877 24040.2 508
  129.1033 47238.2 999
  132.0455 3951.9 83
  133.0534 8071.9 170
  136.0403 34746.9 734
  138.0323 2830.4 59
  148.0402 3263.4 69
  154.0749 26752.6 565
  155.0826 38837.5 821
  165.0437 3986.5 84
  169.066 4438.5 93
  172.0769 4267.1 90
  182.0738 7482.9 158
  183.0816 20820.2 440
  208.0762 2466.5 52
  209.1292 4728.7 100
  210.0926 3273.3 69
  238.1563 8289.8 175
//