ACCESSION: MSBNK-LCSB-LU123153
RECORD_TITLE: Aplaviroc; 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 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 3951
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3949
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 3767160.187012
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$SPLASH: splash10-057r-1910000000-612e66d7814448fdd2ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.019 C4H3O- 1 67.0189 1.32
  73.0408 C2H5N2O- 1 73.0407 0.46
  84.0091 C3H2NO2- 1 84.0091 0.42
  92.0505 C6H6N- 1 92.0506 -0.61
  93.0346 C6H5O- 2 93.0346 0.32
  97.0044 C3HN2O2- 1 97.0044 0.71
  98.0974 C6H12N- 1 98.0975 -1.22
  100.0768 C5H10NO- 1 100.0768 0.26
  106.0424 C7H6O- 2 106.0424 0.02
  108.0217 C6H4O2- 2 108.0217 0.64
  108.0455 C6H6NO- 1 108.0455 0.09
  110.0612 C6H8NO- 1 110.0611 0.43
  118.03 C7H4NO- 1 118.0298 1.01
  122.061 C7H8NO- 1 122.0611 -0.72
  123.0451 C7H7O2- 2 123.0452 -0.09
  124.1133 C8H14N- 1 124.1132 0.69
  127.0877 C6H11N2O- 1 127.0877 -0.19
  129.1034 C6H13N2O- 1 129.1033 0.57
  133.0533 C8H7NO- 1 133.0533 -0.08
  136.0404 C7H6NO2- 1 136.0404 0.17
  137.0721 C7H9N2O- 1 137.072 0.15
  138.0323 C7H6O3- 2 138.0322 0.37
  139.088 C7H11N2O- 1 139.0877 2.39
  148.0404 C8H6NO2- 1 148.0404 0.27
  154.0748 C7H10N2O2- 1 154.0748 0.19
  155.0826 C7H11N2O2- 1 155.0826 0.31
  163.0514 C8H7N2O2- 1 163.0513 0.54
  165.043 C8H7NO3- 1 165.0431 -0.79
  169.0659 C12H9O- 2 169.0659 -0.2
  172.077 C11H10NO- 1 172.0768 1.29
  182.0734 C13H10O- 2 182.0737 -1.99
  183.0816 C13H11O- 2 183.0815 0.12
  197.1293 C10H17N2O2- 2 197.1296 -1.21
  208.0767 C14H10NO- 2 208.0768 -0.48
  209.1297 C11H17N2O2- 2 209.1296 0.62
  210.0924 C14H12NO- 2 210.0924 -0.31
  221.1293 C12H17N2O2- 2 221.1296 -1.34
  234.1251 C12H16N3O2- 3 234.1248 1.19
  236.1407 C12H18N3O2- 3 236.1405 1.07
  238.1564 C12H20N3O2- 3 238.1561 1.07
  264.1392 C18H18NO- 3 264.1394 -0.85
  319.1443 C20H19N2O2- 2 319.1452 -2.86
  321.161 C20H21N2O2- 3 321.1609 0.59
  334.1557 C20H20N3O2- 4 334.1561 -1.09
  347.1395 C21H19N2O3- 4 347.1401 -1.92
  420.2294 C25H30N3O3- 4 420.2293 0.42
  464.2197 C26H30N3O5- 4 464.2191 1.31
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.019 5358.7 40
  73.0408 3787.6 28
  84.0091 34463.7 260
  92.0505 3955.2 29
  93.0346 9359.4 70
  97.0044 13761.1 104
  98.0974 2327.1 17
  100.0768 4032.1 30
  106.0424 16983.1 128
  108.0217 6921.8 52
  108.0455 8976 67
  110.0612 9693.4 73
  118.03 4013.9 30
  122.061 5533.1 41
  123.0451 9296 70
  124.1133 7332.6 55
  127.0877 48623.4 368
  129.1034 128862.6 975
  133.0533 9492.9 71
  136.0404 76887.2 582
  137.0721 7122.5 53
  138.0323 3797.7 28
  139.088 2520.7 19
  148.0404 3746.1 28
  154.0748 69501.4 526
  155.0826 131921.5 999
  163.0514 7100 53
  165.043 4087.5 30
  169.0659 7285.3 55
  172.077 2121.5 16
  182.0734 5398.7 40
  183.0816 67313.1 509
  197.1293 4997.3 37
  208.0767 5317 40
  209.1297 42734.3 323
  210.0924 16123 122
  221.1293 4430.1 33
  234.1251 3164.1 23
  236.1407 18183.8 137
  238.1564 5030.3 38
  264.1392 3394.4 25
  319.1443 4036.4 30
  321.161 9131.6 69
  334.1557 9775.7 74
  347.1395 3737 28
  420.2294 32650.3 247
  464.2197 7445.4 56
//