ACCESSION: MSBNK-LCSB-LU123103
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 8354
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8352
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 6268196.125
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$SPLASH: splash10-004i-0190000000-4fbc759dc0af6fecaddd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.33
  65.0388 C5H5+ 1 65.0386 2.72
  107.049 C7H7O+ 2 107.0491 -1.08
  110.0601 C6H8NO+ 1 110.06 0.35
  115.0542 C9H7+ 1 115.0542 -0.52
  128.0618 C10H8+ 1 128.0621 -1.96
  129.0698 C10H9+ 1 129.0699 -0.38
  131.0492 C9H7O+ 2 131.0491 0.09
  143.0853 C11H11+ 1 143.0855 -1.46
  153.0699 C12H9+ 1 153.0699 0.22
  153.1021 C8H13N2O+ 1 153.1022 -0.67
  154.0777 C12H10+ 1 154.0777 0.04
  155.0856 C12H11+ 1 155.0855 0.15
  165.0698 C13H9+ 1 165.0699 -0.42
  168.0572 C12H8O+ 2 168.057 1.42
  171.0801 C12H11O+ 2 171.0804 -1.95
  181.0648 C13H9O+ 2 181.0648 -0.02
  181.0972 C9H13N2O2+ 1 181.0972 0.24
  182.0726 C13H10O+ 2 182.0726 -0.34
  183.0806 C13H11O+ 2 183.0804 0.6
  183.1131 C9H15N2O2+ 1 183.1128 1.35
  195.1132 C10H15N2O2+ 1 195.1128 1.89
  199.0755 C13H11O2+ 2 199.0754 0.91
  209.0598 C14H9O2+ 2 209.0597 0.46
  227.0702 C14H11O3+ 3 227.0703 -0.15
  249.1965 C15H25N2O+ 2 249.1961 1.61
  277.1917 C16H25N2O2+ 3 277.1911 2.32
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0495 12706.4 1
  65.0388 21186.8 2
  107.049 39971.6 4
  110.0601 19215.6 1
  115.0542 36307.2 3
  128.0618 16339.6 1
  129.0698 43341.4 4
  131.0492 10876.2 1
  143.0853 13827.3 1
  153.0699 182904.3 18
  153.1021 24166.4 2
  154.0777 86225.1 8
  155.0856 673598.7 69
  165.0698 15443.4 1
  168.0572 22156.7 2
  171.0801 20528.9 2
  181.0648 61286.4 6
  181.0972 51298.5 5
  182.0726 83972.2 8
  183.0806 51966.8 5
  183.1131 30706 3
  195.1132 22651.3 2
  199.0755 64646.2 6
  209.0598 65025.4 6
  227.0702 9664618 999
  249.1965 16246.3 1
  277.1917 24034 2
//