ACCESSION: MSBNK-Athens_Univ-AU212902
RECORD_TITLE: Cilastatin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.803 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$FOCUSED_ION: BASE_PEAK 359.1652
MS$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$SPLASH: splash10-0uxr-0292000000-fc9fdc71c26de516aa47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0587 C6H11S+ 2 115.0576 9.59
  130.0687 C6H12NS+ 3 130.0685 1.7
  142.0875 CH18O5S+ 3 142.0869 3.74
  156.0847 C8H14NS+ 3 156.0841 3.73
  166.0858 C9H12NO2+ 4 166.0863 -2.79
  174.06 C7H12NO2S+ 2 174.0583 9.67
  184.0968 C9H14NO3+ 3 184.0968 -0.27
  194.1529 C12H20NO+ 4 194.1539 -5.54
  200.0743 C9H14NO2S+ 4 200.074 1.39
  202.0904 C9H16NO2S+ 4 202.0896 3.93
  203.092 C9H15O5+ 4 203.0914 2.77
  204.0863 C8H14NO5+ 5 204.0866 -1.56
  217.1002 C9H17N2O2S+ 4 217.1005 -1.68
  219.1175 C9H19N2O2S+ 5 219.1162 5.97
  220.1197 C12H16N2O2+ 5 220.1206 -4.27
  221.1105 C12H17N2S+ 4 221.1107 -0.98
  226.1252 C12H20NOS+ 4 226.126 -3.66
  238.1442 C13H20NO3+ 5 238.1438 1.84
  239.1467 C14H23OS+ 3 239.1464 1.07
  245.0987 C15H17OS+ 3 245.0995 -2.93
  246.0876 C14H14O4+ 3 246.0887 -4.37
  252.1036 C10H20O5S+ 4 252.1026 3.91
  263.1067 C10H19N2O4S+ 3 263.106 2.68
  264.1074 C14H18NO2S+ 4 264.1053 7.88
  313.1632 C15H25N2O3S+ 2 313.158 16.32
  315.1736 C15H27N2O3S+ 1 315.1737 -0.16
  341.153 C16H25N2O4S+ 1 341.153 0.05
  342.1413 C16H24NO5S+ 1 342.137 12.65
  359.1651 C16H27N2O5S+ 1 359.1635 4.47
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  115.0587 360 45
  130.0687 2816 357
  142.0875 456 57
  156.0847 1484 188
  166.0858 604 76
  174.06 1276 161
  184.0968 1012 128
  194.1529 328 41
  200.0743 1596 202
  202.0904 7880 999
  203.092 1064 134
  204.0863 460 58
  217.1002 1248 158
  219.1175 6716 851
  220.1197 552 69
  221.1105 616 78
  226.1252 396 50
  238.1442 1252 158
  239.1467 376 47
  245.0987 816 103
  246.0876 368 46
  252.1036 384 48
  263.1067 2608 330
  264.1074 440 55
  313.1632 668 84
  315.1736 2056 260
  341.153 436 55
  342.1413 1220 154
  359.1651 3136 397
//