ACCESSION: MSBNK-Athens_Univ-AU212907
RECORD_TITLE: Cilastatin; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2129

CH$NAME: Cilastatin
CH$NAME: (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₆N₂O₅S
CH$EXACT_MASS: 358.1562429
CH$SMILES: CC1(C[C@@H]1/C(=N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)/O)C
CH$IUPAC: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
CH$LINK: CAS 82009-34-5
CH$LINK: CHEBI 3697
CH$LINK: PUBCHEM CID:6435415
CH$LINK: INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N
CH$LINK: CHEMSPIDER 4940183
CH$LINK: COMPTOX DTXSID8048238

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.334 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 142.0978
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1635
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0a4i-0009000000-c0c931dd58088136fa33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  202.0892 C9H16NO2S+ 3 202.0896 -2.12
  263.1047 C10H19N2O4S+ 3 263.106 -5.01
  315.1748 C15H27N2O3S+ 1 315.1737 3.66
  342.1367 C16H24NO5S+ 1 342.137 -0.84
  359.1653 C16H27N2O5S+ 1 359.1635 5.09
  360.1678 C15[13]CH27N2O5S+ 1 360.1674 0.92
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  202.0892 1024 87
  263.1047 388 33
  315.1748 784 66
  342.1367 520 44
  359.1653 11736 999
  360.1678 2108 179
//