ACCESSION: EA255501
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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)}
  113.0417 1 C6H9S+ 113.0419 -1.93
  114.0917 1 C6H12NO+ 114.0913 2.71
  115.0575 1 C6H11S+ 115.0576 -0.68
  130.0684 1 C6H12NS+ 130.0685 -0.67
  142.0863 1 C7H12NO2+ 142.0863 0.18
  156.084 1 C8H14NS+ 156.0841 -0.68
  159.0471 1 C7H11O2S+ 159.0474 -1.74
  166.0862 1 C9H12NO2+ 166.0863 -0.27
  174.0581 1 C7H12NO2S+ 174.0583 -1.3
  182.0637 1 C9H12NOS+ 182.0634 1.75
  184.0966 1 C9H14NO3+ 184.0968 -1.08
  194.1534 1 C12H20NO+ 194.1539 -2.99
  200.074 1 C9H14NO2S+ 200.074 0.22
  202.0897 1 C9H16NO2S+ 202.0896 0.12
  217.1001 1 C9H17N2O2S+ 217.1005 -2.05
  219.1158 1 C9H19N2O2S+ 219.1162 -1.76
  220.1327 1 C13H18NO2+ 220.1332 -2.34
  226.1261 1 C12H20NOS+ 226.126 0.43
  227.0848 1 C10H15N2O2S+ 227.0849 -0.24
  238.1435 1 C13H20NO3+ 238.1438 -1.18
  245.0948 1 C10H17N2O3S+ 245.0954 -2.73
  246.0791 1 C10H16NO4S+ 246.0795 -1.4
  252.106 1 C13H18NO2S+ 252.1053 2.75
  263.1058 1 C10H19N2O4S+ 263.106 -0.82
  270.1152 1 C13H20NO3S+ 270.1158 -2.37
  272.1305 1 C13H22NO3S+ 272.1315 -3.57
  297.1628 1 C15H25N2O2S+ 297.1631 -1.16
  298.1466 1 C15H24NO3S+ 298.1471 -1.85
  313.1576 1 C15H25N2O3S+ 313.158 -1.25
  315.1734 1 C15H27N2O3S+ 315.1737 -1.08
  323.1413 1 C16H23N2O3S+ 323.1424 -3.25
  324.1256 1 C16H22NO4S+ 324.1264 -2.49
  341.1527 1 C16H25N2O4S+ 341.153 -0.72
  342.1366 1 C16H24NO5S+ 342.137 -1.02
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  113.0417 17842.8 9
  114.0917 4719.1 2
  115.0575 125570.9 64
  130.0684 67786.8 34
  142.0863 32304.8 16
  156.084 99936.5 50
  159.0471 28535 14
  166.0862 85229.3 43
  174.0581 52900.4 26
  182.0637 31527.5 16
  184.0966 86306.3 44
  194.1534 13502.6 6
  200.074 85506.8 43
  202.0897 1958500.6 999
  217.1001 100770 51
  219.1158 164170.1 83
  220.1327 9170.4 4
  226.1261 46128.2 23
  227.0848 15300 7
  238.1435 130075.8 66
  245.0948 33039.3 16
  246.0791 201864.8 102
  252.106 9962.6 5
  263.1058 196805.4 100
  270.1152 50930.6 25
  272.1305 22542 11
  297.1628 36539.8 18
  298.1466 32500.9 16
  313.1576 104549.6 53
  315.1734 877576.8 447
  323.1413 30878.2 15
  324.1256 32327.2 16
  341.1527 426518 217
  342.1366 1140218.2 581
