ACCESSION: MSBNK-Eawag-EA255508
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-0a4i-0009000000-ee64e7f7019c68d1b37c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0697 C5H9+ 1 69.0699 -2.99
97.0645 C6H9O+ 1 97.0648 -3
98.0966 C6H12N+ 1 98.0964 1.78
115.0573 C6H11S+ 1 115.0576 -2.15
130.0684 C6H12NS+ 1 130.0685 -0.9
142.0863 C7H12NO2+ 1 142.0863 0.32
156.0841 C8H14NS+ 1 156.0841 -0.11
174.058 C7H12NO2S+ 1 174.0583 -1.93
184.0968 C9H14NO3+ 1 184.0968 -0.16
200.074 C9H14NO2S+ 1 200.074 -0.08
202.0893 C9H16NO2S+ 1 202.0896 -1.56
217.1008 C9H17N2O2S+ 1 217.1005 1.36
219.116 C9H19N2O2S+ 1 219.1162 -0.75
238.1438 C13H20NO3+ 1 238.1438 0.13
245.0958 C10H17N2O3S+ 1 245.0954 1.27
246.0787 C16H10N2O+ 2 246.0788 -0.46
263.1058 C10H19N2O4S+ 1 263.106 -0.82
313.1576 C15H25N2O3S+ 1 313.158 -1.28
315.1733 C15H27N2O3S+ 1 315.1737 -1.14
341.153 C16H25N2O4S+ 1 341.153 0.13
342.1365 C16H24NO5S+ 1 342.137 -1.26
359.1635 C16H27N2O5S+ 1 359.1635 0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
69.0697 3626.4 3
97.0645 35696 32
98.0966 5688.8 5
115.0573 7310.6 6
130.0684 10507.4 9
142.0863 2338.9 2
156.0841 6045.9 5
174.058 5319.9 4
184.0968 2718.4 2
200.074 4841.8 4
202.0893 68996.7 63
217.1008 5346 4
219.116 18810.4 17
238.1438 5739.6 5
245.0958 3722.9 3
246.0787 4574.4 4
263.1058 10708.3 9
313.1576 4844.3 4
315.1733 81038.5 74
341.153 17206.3 15
342.1365 31723.8 29
359.1635 1090086.6 999
//
