ACCESSION: MSBNK-Eawag-EA255507
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$FOCUSED_ION: BASE_PEAK 359.1645
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1635
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$SPLASH: splash10-0002-9000000000-f4a4b127adc8552d8fff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.52
  67.0543 C5H7+ 1 67.0542 1.54
  69.0699 C5H9+ 1 69.0699 0.19
  77.0387 C6H5+ 1 77.0386 1.86
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0701 C6H9+ 1 81.0699 3.25
  96.0808 C6H10N+ 1 96.0808 0.25
  97.0647 C6H9O+ 1 97.0648 -0.63
  98.0964 C6H12N+ 1 98.0964 -0.16
  105.0446 C6H5N2+ 1 105.0447 -1
  113.0419 C6H9S+ 1 113.0419 -0.78
  130.0686 C6H12NS+ 1 130.0685 0.87
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0179 9851.1 61
  67.0543 14603.5 91
  69.0699 78288 490
  77.0387 8841.1 55
  79.0542 54763.9 343
  81.0701 7215.3 45
  96.0808 7233.1 45
  97.0647 159287.6 999
  98.0964 9610.8 60
  105.0446 3281.9 20
  113.0419 19322.5 121
  130.0686 3469.1 21
//