ACCESSION: MSBNK-Eawag-EA255510
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0002-9100000000-455b80c43f8c12b3f0fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -1.84
67.0542 C5H7+ 1 67.0542 -0.4
69.0698 C5H9+ 1 69.0699 -0.82
79.0542 C6H7+ 1 79.0542 -0.84
81.07 C6H9+ 1 81.0699 1.77
96.0806 C6H10N+ 1 96.0808 -2.04
97.0648 C6H9O+ 1 97.0648 -0.32
98.0964 C6H12N+ 1 98.0964 -0.77
113.0418 C6H9S+ 1 113.0419 -0.95
130.0684 C6H12NS+ 1 130.0685 -0.97
142.086 C7H12NO2+ 1 142.0863 -1.65
156.084 C8H14NS+ 1 156.0841 -0.81
171.0957 C8H15N2S+ 1 171.095 3.53
184.0963 C9H14NO3+ 1 184.0968 -2.66
200.0739 C9H14NO2S+ 1 200.074 -0.43
202.0894 C9H16NO2S+ 1 202.0896 -1.02
219.1158 C9H19N2O2S+ 1 219.1162 -1.67
220.1326 C13H18NO2+ 1 220.1332 -2.66
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.0177 3912.7 8
67.0542 8273 17
69.0698 57495.1 119
79.0542 51100 106
81.07 3481 7
96.0806 8299 17
97.0648 481526.7 999
98.0964 36462.1 75
113.0418 38789.1 80
130.0684 60031.9 124
142.086 4334.4 8
156.084 10651.7 22
171.0957 1710.8 3
184.0963 5580.2 11
200.0739 9838.1 20
202.0894 21469.4 44
219.1158 8796.7 18
220.1326 3029.8 6
//
