ACCESSION: MSBNK-Athens_Univ-AU212901
RECORD_TITLE: Cilastatin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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: KEGG C01675
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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.752 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 520.3351
MS$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$SPLASH: splash10-0a4i-0009000000-afc7a1706de335756516
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0691 C6H12NS+ 2 130.0685 4.81
  156.0843 C8H14NS+ 4 156.0841 0.67
  202.0913 C9H16NO2S+ 3 202.0896 8.52
  203.0939 C12H13NO2+ 5 203.0941 -0.73
  217.1029 C14H17S+ 4 217.1045 -7.73
  219.1164 C9H19N2O2S+ 4 219.1162 0.94
  263.1056 C10H19N2O4S+ 3 263.106 -1.61
  315.1745 C15H27N2O3S+ 1 315.1737 2.68
  341.1569 C16H25N2O4S+ 1 341.153 11.54
  342.138 C16H24NO5S+ 1 342.137 3.15
  359.1657 C16H27N2O5S+ 1 359.1635 6.15
  360.1686 C15[13]CH27N2O5S+ 1 360.1674 3.21
  361.1645 C16H27N2O5[34]S+ 1 361.1599 12.94
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  130.0691 304 6
  156.0843 344 7
  202.0913 2492 53
  203.0939 408 8
  217.1029 588 12
  219.1164 1128 24
  263.1056 1444 31
  315.1745 2480 53
  341.1569 780 16
  342.138 1400 30
  359.1657 46348 999
  360.1686 8716 187
  361.1645 2448 52
//