ACCESSION: MSBNK-Eawag-EQ301201
RECORD_TITLE: Atazanavir; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3012

CH$NAME: Atazanavir
CH$NAME: N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[[[(2S)-2-(carbomethoxyamino)-3,3-dimethyl-butanoyl]amino]-[4-(2-pyridyl)benzyl]amino]-2-hydroxy-propyl]carbamoyl]-2,2-dimethyl-propyl]carbamic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₈H₅₂N₆O₇
CH$EXACT_MASS: 704.38975
CH$SMILES: CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC
CH$IUPAC: InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
CH$LINK: CAS 198904-31-3
CH$LINK: KEGG D07471
CH$LINK: PUBCHEM CID:148192
CH$LINK: INCHIKEY AXRYRYVKAWYZBR-GASGPIRDSA-N
CH$LINK: CHEMSPIDER 130642
CH$LINK: COMPTOX DTXSID9048691

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 705.3972
MS$FOCUSED_ION: PRECURSOR_M/Z 705.397
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-0a4i-0001000900-f20b29539c5c221e8f65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.1021 C7H14NO2+ 1 144.1019 1.07
  168.0807 C12H10N+ 1 168.0808 -0.39
  311.1759 C19H23N2O2+ 1 311.1754 1.46
  335.1966 C18H27N2O4+ 3 335.1965 0.26
  371.2089 C22H29NO4+ 3 371.2091 -0.59
  424.2382 C28H30N3O+ 3 424.2383 -0.37
  499.271 C30H35N4O3+ 4 499.2704 1.31
  534.3078 C30H40N5O4+ 3 534.3075 0.52
  687.3866 C38H51N6O6+ 1 687.3865 0.23
  705.3971 C38H53N6O7+ 1 705.397 0.16
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  144.1021 386974.6 1
  168.0807 5421327.3 20
  311.1759 624871.5 2
  335.1966 28789985.8 108
  371.2089 830953.3 3
  424.2382 407331 1
  499.271 1168397.5 4
  534.3078 14901492 56
  612.3539 5326725.577 20
  687.3866 9616636.6 36
  705.3971 264197825.8 999
//