ACCESSION: EA255503
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; 30%; 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 30 % (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)}
  55.0179 1 C3H3O+ 55.0178 1.62
  67.0542 1 C5H7+ 67.0542 0.35
  69.0698 1 C5H9+ 69.0699 -0.97
  79.0542 1 C6H7+ 79.0542 -0.59
  96.0804 1 C6H10N+ 96.0808 -3.7
  97.0648 1 C6H9O+ 97.0648 -0.32
  98.0963 1 C6H12N+ 98.0964 -0.87
  113.0419 1 C6H9S+ 113.0419 -0.25
  114.0913 1 C6H12NO+ 114.0913 -0.53
  115.0575 1 C6H11S+ 115.0576 -1.11
  130.0684 1 C6H12NS+ 130.0685 -0.67
  142.086 1 C7H12NO2+ 142.0863 -1.87
  156.0842 1 C8H14NS+ 156.0841 0.15
  166.0861 1 C9H12NO2+ 166.0863 -0.87
  174.0579 1 C7H12NO2S+ 174.0583 -2.39
  182.064 1 C9H12NOS+ 182.0634 3.18
  184.0965 1 C9H14NO3+ 184.0968 -1.68
  200.0737 1 C9H14NO2S+ 200.074 -1.23
  202.0895 1 C9H16NO2S+ 202.0896 -0.43
  217.1003 1 C9H17N2O2S+ 217.1005 -1.13
  219.1159 1 C9H19N2O2S+ 219.1162 -1.12
  226.1248 1 C10H18N4S+ 226.1247 0.67
  238.1439 1 C13H20NO3+ 238.1438 0.63
  245.0953 1 C10H17N2O3S+ 245.0954 -0.37
  246.0794 1 C10H16NO4S+ 246.0795 -0.14
  252.1047 1 C13H18NO2S+ 252.1053 -2.25
  263.106 1 C10H19N2O4S+ 263.106 -0.21
  313.1571 1 C15H25N2O3S+ 313.158 -2.91
  315.1734 1 C15H27N2O3S+ 315.1737 -1.05
  342.138 1 C16H24NO5S+ 342.137 2.95
  359.164 1 C16H27N2O5S+ 359.1635 1.39
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0179 14848.4 14
  67.0542 20478 20
  69.0698 138491.8 138
  79.0542 110626.7 110
  96.0804 8351.5 8
  97.0648 1000367 999
  98.0963 76072.1 75
  113.0419 75994 75
  114.0913 10032.2 10
  115.0575 24552.7 24
  130.0684 192268 192
  142.086 21068.8 21
  156.0842 69804.5 69
  166.0861 9937.4 9
  174.0579 34604.6 34
  182.064 11690.7 11
  184.0965 24500.9 24
  200.0737 62381.1 62
  202.0895 323738.4 323
  217.1003 14045.6 14
  219.1159 277871.2 277
  226.1248 13286.7 13
  238.1439 51577.8 51
  245.0953 23537 23
  246.0794 9993.3 9
  252.1047 7479 7
  263.106 47933 47
  313.1571 9977.9 9
  315.1734 35437.3 35
  342.138 11287.2 11
  359.164 51165.8 51
