ACCESSION: MSBNK-EPA-ENTACT_AGILENT002265
RECORD_TITLE: Aplaviroc; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Aplaviroc
CH$NAME: DTXSID1047316
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₄₃N₃O₆
CH$EXACT_MASS: 577.3151861277
CH$SMILES: CCCCN1C(=O)C(NC(=O)C21CCN(CC1C=CC(=CC=1)OC1=CC=C(C=C1)C(O)=O)CC2)C(O)C1CCCCC1
CH$IUPAC: InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)
CH$LINK: CAS 461443-59-4
CH$LINK: INCHIKEY GWNOTCOIYUNTQP-UHFFFAOYSA-N

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 576.307909676
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-074i-2621900000-5b3b92cd52a459100c20
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  41.998537 38.530222 384
  84.009102 12.831044 128
  97.004351 1.503979 15
  106.042413 3.067896 30
  108.045487 1.27769 12
  110.061137 2.443056 24
  124.076788 1.221611 12
  124.113173 2.24552 22
  127.087687 8.000077 79
  129.103337 28.677032 286
  133.053312 1.771272 17
  136.040402 12.241245 122
  137.072037 1.128711 11
  154.074776 15.014376 149
  155.061472 1.674518 16
  155.082601 34.425752 343
  169.064546 1.479849 14
  182.073714 1.18926 11
  183.081539 21.169756 211
  187.100263 1.038068 10
  197.129551 3.58123 35
  209.129551 17.084418 170
  210.092438 7.484044 74
  218.127206 1.420245 14
  234.1248 1.654056 16
  236.14045 14.46674 144
  264.139388 1.560641 15
  319.145201 1.840437 18
  321.137042 1.676155 16
  321.160852 4.903595 48
  334.15342 2.441246 24
  347.140116 4.70469 46
  348.147941 1.144478 11
  363.15884 2.303107 23
  364.166665 1.546951 15
  365.150681 1.169436 11
  379.202716 1.041273 10
  390.216021 1.202514 12
  420.163197 2.130306 21
  420.229265 99.999997 999
  420.30791 1.051171 10
  421.23441 3.628075 36
  464.219095 84.346911 842
  465.221046 2.330051 23
//