ACCESSION: MSBNK-Eawag-EA255509
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0002-9340000000-52a3fa17dbbe9e3a1655
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.47
67.0542 C5H7+ 1 67.0542 -1.14
69.0698 C5H9+ 1 69.0699 -0.53
79.0542 C6H7+ 1 79.0542 -0.34
96.0807 C6H10N+ 1 96.0808 -0.79
97.0648 C6H9O+ 1 97.0648 -0.22
98.0963 C6H12N+ 1 98.0964 -0.98
113.0418 C6H9S+ 1 113.0419 -0.86
114.0912 C6H12NO+ 1 114.0913 -1.41
115.0576 C6H11S+ 1 115.0576 -0.24
122.0961 C8H12N+ 1 122.0964 -2.83
130.0684 C6H12NS+ 1 130.0685 -0.9
142.0862 C7H12NO2+ 1 142.0863 -0.6
156.084 C8H14NS+ 1 156.0841 -1.07
166.0859 C9H12NO2+ 1 166.0863 -1.9
171.0943 C8H15N2S+ 1 171.095 -4.24
174.0581 C7H12NO2S+ 1 174.0583 -1.41
182.0631 C9H12NOS+ 1 182.0634 -1.88
184.0967 C9H14NO3+ 1 184.0968 -0.7
194.1539 C12H20NO+ 1 194.1539 -0.16
200.0738 C9H14NO2S+ 1 200.074 -0.73
202.0894 C9H16NO2S+ 1 202.0896 -1.12
217.1003 C9H17N2O2S+ 1 217.1005 -0.99
219.116 C9H19N2O2S+ 1 219.1162 -0.75
220.1331 C13H18NO2+ 1 220.1332 -0.66
238.1433 C13H20NO3+ 1 238.1438 -1.85
245.095 C10H17N2O3S+ 1 245.0954 -1.75
252.1051 C13H18NO2S+ 1 252.1053 -0.9
263.106 C10H19N2O4S+ 1 263.106 -0.06
313.1572 C15H25N2O3S+ 1 313.158 -2.68
315.1735 C15H27N2O3S+ 1 315.1737 -0.6
342.1361 C16H24NO5S+ 1 342.137 -2.63
359.1627 C16H27N2O5S+ 1 359.1635 -2.25
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0178 6108.5 13
67.0542 7772.9 17
69.0698 51837.4 117
79.0542 47461.5 107
96.0807 3423.8 7
97.0648 440612.3 999
98.0963 31988.2 72
113.0418 25304.3 57
114.0912 3466.1 7
115.0576 8806 19
122.0961 2109.3 4
130.0684 89305.4 202
142.0862 9146.4 20
156.084 32848.4 74
166.0859 5125.4 11
171.0943 1904.2 4
174.0581 14507.7 32
182.0631 5022.2 11
184.0967 11860.3 26
194.1539 3074.7 6
200.0738 21839.8 49
202.0894 122033.6 276
217.1003 4905.7 11
219.116 118182.6 267
220.1331 5555.7 12
238.1433 16521.1 37
245.095 10542 23
252.1051 3474.7 7
263.106 20226.2 45
313.1572 4523.6 10
315.1735 13194.6 29
342.1361 4948 11
359.1627 17652.9 40
//
