ACCESSION: MSBNK-Eawag-EA255564
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 2555

CH$NAME: Cilastatin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₆N₂O₅S
CH$EXACT_MASS: 358.1562
CH$SMILES: [H][C@](N)(CSCCCC\C=C(/NC(=O)[C@@]1([H])CC1(C)C)C(O)=O)C(O)=O
CH$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: KEGG D07698
CH$LINK: PUBCHEM CID:6435415
CH$LINK: INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N
CH$LINK: CHEMSPIDER 4940183
CH$LINK: COMPTOX DTXSID8048238

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 357.148
MS$FOCUSED_ION: PRECURSOR_M/Z 357.149
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$SPLASH: splash10-03fr-0079000000-f5a7ea868a31218529fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.085 C8H14NS- 1 156.0852 -1.31
  192.1392 C12H18NO- 1 192.1394 -1.03
  200.0749 C9H14NO2S- 1 200.0751 -1.07
  226.1269 C12H20NOS- 1 226.1271 -0.79
  270.1167 C13H20NO3S- 1 270.1169 -0.92
  295.1485 C15H23N2O2S- 1 295.1486 -0.21
  313.1589 C15H25N2O3S- 1 313.1591 -0.76
  339.1381 C16H23N2O4S- 1 339.1384 -0.89
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  156.085 4080.1 8
  192.1392 3136.1 6
  200.0749 1737.8 3
  226.1269 406833.6 813
  270.1167 21595.4 43
  295.1485 5295.1 10
  313.1589 499358.6 999
  339.1381 9755.7 19
//