ACCESSION: MSBNK-Eawag-EA255514
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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-a5c912d56f6b1064113a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0575 C6H11S+ 1 115.0576 -0.85
122.0963 C8H12N+ 1 122.0964 -0.78
130.0684 C6H12NS+ 1 130.0685 -0.59
142.0861 C7H12NO2+ 1 142.0863 -0.95
156.0839 C8H14NS+ 1 156.0841 -1.65
159.0473 C7H11O2S+ 1 159.0474 -0.74
166.0861 C9H12NO2+ 1 166.0863 -1.23
174.058 C7H12NO2S+ 1 174.0583 -1.99
182.0632 C9H12NOS+ 1 182.0634 -1.11
184.0966 C9H14NO3+ 1 184.0968 -1.14
194.1536 C12H20NO+ 1 194.1539 -1.7
200.0735 C9H14NO2S+ 1 200.074 -2.23
202.0895 C9H16NO2S+ 1 202.0896 -0.67
217.1001 C9H17N2O2S+ 1 217.1005 -1.77
219.1158 C9H19N2O2S+ 1 219.1162 -1.48
226.126 C12H20NOS+ 1 226.126 -0.23
227.0845 C10H15N2O2S+ 1 227.0849 -1.48
238.1434 C13H20NO3+ 1 238.1438 -1.6
245.0954 C10H17N2O3S+ 1 245.0954 -0.28
246.0791 C10H16NO4S+ 2 246.0795 -1.4
263.1055 C10H19N2O4S+ 1 263.106 -1.8
270.115 C13H20NO3S+ 1 270.1158 -3.26
272.1312 C13H22NO3S+ 1 272.1315 -1
297.1628 C15H25N2O2S+ 1 297.1631 -1.16
298.1466 C15H24NO3S+ 1 298.1471 -1.81
313.1576 C15H25N2O3S+ 1 313.158 -1.5
315.1732 C15H27N2O3S+ 1 315.1737 -1.49
323.1417 C16H23N2O3S+ 1 323.1424 -2.23
324.126 C16H22NO4S+ 1 324.1264 -1.22
341.1525 C16H25N2O4S+ 1 341.153 -1.42
342.1364 C16H24NO5S+ 1 342.137 -1.58
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
115.0575 13410.4 50
122.0963 1966.6 7
130.0684 5182.4 19
142.0861 4427.8 16
156.0839 9151.7 34
159.0473 3788.4 14
166.0861 9403.9 35
174.058 4931.8 18
182.0632 3696 13
184.0966 11804.6 44
194.1536 1431.8 5
200.0735 8343.3 31
202.0895 266242.4 999
217.1001 10843.5 40
219.1158 19723.2 74
226.126 3939.8 14
227.0845 2216.8 8
238.1434 12896.5 48
245.0954 2713.6 10
246.0791 24523.8 92
263.1055 23652.5 88
270.115 4239.2 15
272.1312 1787.2 6
297.1628 3192 11
298.1466 4180.4 15
313.1576 13180 49
315.1732 111250.6 417
323.1417 5677.8 21
324.126 3049.9 11
341.1525 55611 208
342.1364 145692.5 546
//
