ACCESSION: MSBNK-Eawag-EA255501
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; CE: 35%; 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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0udl-0197000000-ed9524572e0f6a20cf73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.0417 C6H9S+ 1 113.0419 -1.93
114.0917 C6H12NO+ 1 114.0913 2.71
115.0575 C6H11S+ 1 115.0576 -0.68
130.0684 C6H12NS+ 1 130.0685 -0.67
142.0863 C7H12NO2+ 1 142.0863 0.18
156.084 C8H14NS+ 1 156.0841 -0.68
159.0471 C7H11O2S+ 1 159.0474 -1.74
166.0862 C9H12NO2+ 1 166.0863 -0.27
174.0581 C7H12NO2S+ 1 174.0583 -1.3
182.0637 C9H12NOS+ 1 182.0634 1.75
184.0966 C9H14NO3+ 1 184.0968 -1.08
194.1534 C12H20NO+ 1 194.1539 -2.99
200.074 C9H14NO2S+ 1 200.074 0.22
202.0897 C9H16NO2S+ 1 202.0896 0.12
217.1001 C9H17N2O2S+ 1 217.1005 -2.05
219.1158 C9H19N2O2S+ 1 219.1162 -1.76
220.1327 C13H18NO2+ 1 220.1332 -2.34
226.1261 C12H20NOS+ 1 226.126 0.43
227.0848 C10H15N2O2S+ 1 227.0849 -0.24
238.1435 C13H20NO3+ 1 238.1438 -1.18
245.0948 C10H17N2O3S+ 1 245.0954 -2.73
246.0791 C10H16NO4S+ 2 246.0795 -1.4
252.106 C13H18NO2S+ 1 252.1053 2.75
263.1058 C10H19N2O4S+ 1 263.106 -0.82
270.1152 C13H20NO3S+ 1 270.1158 -2.37
272.1305 C13H22NO3S+ 1 272.1315 -3.57
297.1628 C15H25N2O2S+ 1 297.1631 -1.16
298.1466 C15H24NO3S+ 1 298.1471 -1.85
313.1576 C15H25N2O3S+ 1 313.158 -1.25
315.1734 C15H27N2O3S+ 1 315.1737 -1.08
323.1413 C16H23N2O3S+ 1 323.1424 -3.25
324.1256 C16H22NO4S+ 1 324.1264 -2.49
341.1527 C16H25N2O4S+ 1 341.153 -0.72
342.1366 C16H24NO5S+ 1 342.137 -1.02
PK$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
//
