ACCESSION: MSBNK-Athens_Univ-AU212903
RECORD_TITLE: Cilastatin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.758 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$FOCUSED_ION: BASE_PEAK 359.1649
MS$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$SPLASH: splash10-0f89-0980000000-c7e9f3733dc9d5876f69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0446 C2H9O5+ 3 113.0444 1.57
  130.0687 C6H12NS+ 3 130.0685 1.93
  156.0852 C8H14NS+ 3 156.0841 6.87
  174.0583 C7H12NO2S+ 3 174.0583 -0.38
  182.0641 C9H12NOS+ 4 182.0634 3.85
  200.0749 C9H14NO2S+ 4 200.074 4.52
  202.0893 C9H16NO2S+ 3 202.0896 -1.53
  203.0945 C6H19O5S+ 4 203.0948 -1.46
  219.1167 C9H19N2O2S+ 4 219.1162 2.19
  220.1357 C10H22NO2S+ 4 220.1366 -4.08
  238.1464 C16H18N2+ 5 238.1464 -0.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  113.0446 408 139
  130.0687 2920 999
  156.0852 904 309
  174.0583 384 131
  182.0641 360 123
  200.0749 920 314
  202.0893 1500 513
  203.0945 344 117
  219.1167 1280 437
  220.1357 388 132
  238.1464 372 127
//