ACCESSION: MSBNK-Eawag-EA255503
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; CE: 30%; 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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-9350000000-49e92e77b9da299b75c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.62
67.0542 C5H7+ 1 67.0542 0.35
69.0698 C5H9+ 1 69.0699 -0.97
79.0542 C6H7+ 1 79.0542 -0.59
96.0804 C6H10N+ 1 96.0808 -3.7
97.0648 C6H9O+ 1 97.0648 -0.32
98.0963 C6H12N+ 1 98.0964 -0.87
113.0419 C6H9S+ 1 113.0419 -0.25
114.0913 C6H12NO+ 1 114.0913 -0.53
115.0575 C6H11S+ 1 115.0576 -1.11
130.0684 C6H12NS+ 1 130.0685 -0.67
142.086 C7H12NO2+ 1 142.0863 -1.87
156.0842 C8H14NS+ 1 156.0841 0.15
166.0861 C9H12NO2+ 1 166.0863 -0.87
174.0579 C7H12NO2S+ 1 174.0583 -2.39
182.064 C9H12NOS+ 1 182.0634 3.18
184.0965 C9H14NO3+ 1 184.0968 -1.68
200.0737 C9H14NO2S+ 1 200.074 -1.23
202.0895 C9H16NO2S+ 1 202.0896 -0.43
217.1003 C9H17N2O2S+ 1 217.1005 -1.13
219.1159 C9H19N2O2S+ 1 219.1162 -1.12
226.1248 C10H18N4S+ 1 226.1247 0.67
238.1439 C13H20NO3+ 1 238.1438 0.63
245.0953 C10H17N2O3S+ 1 245.0954 -0.37
246.0794 C10H16NO4S+ 2 246.0795 -0.14
252.1047 C13H18NO2S+ 1 252.1053 -2.25
263.106 C10H19N2O4S+ 1 263.106 -0.21
313.1571 C15H25N2O3S+ 1 313.158 -2.91
315.1734 C15H27N2O3S+ 1 315.1737 -1.05
342.138 C16H24NO5S+ 1 342.137 2.95
359.164 C16H27N2O5S+ 1 359.1635 1.39
PK$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
//
