ACCESSION: MSBNK-LCSB-LU123152
RECORD_TITLE: Aplaviroc; LC-ESI-QFT; MS2; CE: 30; 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 3974
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3972
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4419111.277344
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$SPLASH: splash10-03di-0100900000-29667d9a32747a53ac01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0091 C3H2NO2- 1 84.0091 0.33
  110.0611 C6H8NO- 1 110.0611 -0.68
  124.113 C8H14N- 1 124.1132 -1.04
  127.0878 C6H11N2O- 1 127.0877 1.01
  129.1034 C6H13N2O- 1 129.1033 0.69
  136.0403 C7H6NO2- 1 136.0404 -0.95
  137.0722 C7H9N2O- 1 137.072 1.49
  139.0874 C7H11N2O- 1 139.0877 -1.78
  154.0748 C7H10N2O2- 1 154.0748 0.19
  155.0826 C7H11N2O2- 1 155.0826 -0.08
  163.0513 C8H7N2O2- 1 163.0513 -0.02
  183.0816 C13H11O- 2 183.0815 0.12
  197.1296 C10H17N2O2- 2 197.1296 0.18
  209.1295 C11H17N2O2- 2 209.1296 -0.4
  210.092 C14H12NO- 2 210.0924 -2.27
  221.1301 C12H17N2O2- 2 221.1296 2.52
  234.1252 C12H16N3O2- 3 234.1248 1.72
  236.1405 C12H18N3O2- 3 236.1405 0.04
  264.1387 C18H18NO- 3 264.1394 -2.58
  319.1443 C20H19N2O2- 2 319.1452 -2.67
  321.161 C20H21N2O2- 3 321.1609 0.31
  334.1565 C20H20N3O2- 4 334.1561 1.29
  347.1395 C21H19N2O3- 4 347.1401 -1.65
  420.2295 C25H30N3O3- 4 420.2293 0.49
  464.219 C26H30N3O5- 4 464.2191 -0.13
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  84.0091 31583.8 24
  110.0611 3004 2
  124.113 4506.5 3
  127.0878 12993.7 10
  129.1034 88570 69
  136.0403 17969.7 14
  137.0722 4801.8 3
  139.0874 2896 2
  154.0748 36962.5 29
  155.0826 68447 53
  163.0513 3700.2 2
  183.0816 35250.2 27
  197.1296 8959.9 7
  209.1295 46306.1 36
  210.092 11469.2 9
  221.1301 3684.1 2
  234.1252 3921.5 3
  236.1405 84559.9 66
  264.1387 4019.5 3
  319.1443 3975.4 3
  321.161 26555.9 20
  334.1565 6990.2 5
  347.1395 18360.3 14
  420.2295 627253.8 494
  464.219 1266644.4 999
//