ACCESSION: MSBNK-Eawag-EA258010
RECORD_TITLE: Ritonavir; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2580

CH$NAME: Ritonavir
CH$NAME: 1,3-thiazol-5-ylmethyl N-[(2S,5S)-3-hydroxy-5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₇H₄₈N₆O₅S₂
CH$EXACT_MASS: 720.3128
CH$SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1
CH$LINK: CAS 155213-67-5
CH$LINK: PUBCHEM CID:60954
CH$LINK: INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N
CH$LINK: CHEMSPIDER 54917

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 13.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 721.3214
MS$FOCUSED_ION: PRECURSOR_M/Z 721.32
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 1.3.1

PK$SPLASH: splash10-0007-0900000000-f3bc1ade5b14842dcaf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.9948 C3H3S+ 1 70.995 -2.92
  98.0059 C4H4NS+ 1 98.0059 -0.37
  140.0528 C7H10NS+ 1 140.0528 -0.62
  171.0949 C8H15N2S+ 2 171.095 -0.62
  197.0742 C9H13N2OS+ 3 197.0743 -0.51
  250.1594 C12H26O3S+ 4 250.1597 -1.27
  268.1472 C5H26N5O3S2+ 4 268.1472 0.31
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  70.9948 2927.1 27
  98.0059 12358 116
  140.0528 106394.2 999
  171.0949 32262.4 302
  197.0742 84974.5 797
  250.1594 5280.7 49
  268.1472 5021.5 47
//