ACCESSION: MSBNK-Eawag-EA255502
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-0a4i-0009000000-92adcd25c03169bce114
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0644 C6H9O+ 1 97.0648 -4.24
98.0964 C6H12N+ 1 98.0964 -0.57
113.0416 C6H9S+ 1 113.0419 -2.81
115.0574 C6H11S+ 1 115.0576 -1.63
130.0684 C6H12NS+ 1 130.0685 -0.59
156.0837 C8H14NS+ 1 156.0841 -2.99
166.0866 C9H12NO2+ 1 166.0863 2.14
174.058 C7H12NO2S+ 1 174.0583 -2.16
184.0977 C9H14NO3+ 1 184.0968 4.62
200.0733 C9H14NO2S+ 1 200.074 -3.58
202.0894 C9H16NO2S+ 1 202.0896 -1.07
217.101 C9H17N2O2S+ 1 217.1005 2.28
219.116 C9H19N2O2S+ 1 219.1162 -0.66
226.1248 C10H18N4S+ 1 226.1247 0.36
238.1442 C13H20NO3+ 1 238.1438 1.64
246.079 C16H10N2O+ 2 246.0788 0.88
263.1059 C10H19N2O4S+ 1 263.106 -0.28
313.1584 C15H25N2O3S+ 1 313.158 1.12
315.1733 C15H27N2O3S+ 1 315.1737 -1.24
341.1528 C16H25N2O4S+ 1 341.153 -0.48
342.1367 C16H24NO5S+ 1 342.137 -0.7
359.1636 C16H27N2O5S+ 1 359.1635 0.11
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
97.0644 83793 37
98.0964 7890.7 3
113.0416 5383.8 2
115.0574 15351.5 6
130.0684 25777.6 11
156.0837 10292.9 4
166.0866 6069.6 2
174.058 12016.7 5
184.0977 5625 2
200.0733 7498.6 3
202.0894 134671.2 60
217.101 9071.1 4
219.116 32437.9 14
226.1248 6048.5 2
238.1442 12721 5
246.079 13860.6 6
263.1059 21991.4 9
313.1584 15781.9 7
315.1733 139572.7 62
341.1528 29657.3 13
342.1367 68319.2 30
359.1636 2234148.3 999
//
