ACCESSION: EA255505
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; 60%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 4940183
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0178 1 C3H3O+ 55.0178 -0.75
  67.0542 1 C5H7+ 67.0542 -0.25
  69.0698 1 C5H9+ 69.0699 -0.53
  77.0383 1 C6H5+ 77.0386 -3.2
  79.0541 1 C6H7+ 79.0542 -1.1
  81.0699 1 C6H9+ 81.0699 -0.33
  96.0808 1 C6H10N+ 96.0808 0.36
  97.0647 1 C6H9O+ 97.0648 -0.63
  98.0963 1 C6H12N+ 98.0964 -0.87
  113.0418 1 C6H9S+ 113.0419 -0.86
  115.0574 1 C6H11S+ 115.0576 -1.81
  122.0962 1 C8H12N+ 122.0964 -2.01
  130.0684 1 C6H12NS+ 130.0685 -0.44
  156.0837 1 C8H14NS+ 156.0841 -3.18
  202.0896 1 C9H16NO2S+ 202.0896 -0.28
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0178 10679.9 11
  67.0542 27801.1 30
  69.0698 158954.4 175
  77.0383 6987.1 7
  79.0541 111010.5 122
  81.0699 10426.5 11
  96.0808 19801.9 21
  97.0647 903876.5 999
  98.0963 65252.2 72
  113.0418 87364.1 96
  115.0574 3674.1 4
  122.0962 4095.3 4
  130.0684 57963.6 64
  156.0837 8220 9
  202.0896 5612.1 6
