ACCESSION: MSBNK-Eawag-EA255504
RECORD_TITLE: Cilastatin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0002-9100000000-93ce7c9a2d2ddb232af8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.11
67.0542 C5H7+ 1 67.0542 -0.25
69.0699 C5H9+ 1 69.0699 -0.39
79.0542 C6H7+ 1 79.0542 -0.72
81.07 C6H9+ 1 81.0699 1.64
96.0806 C6H10N+ 1 96.0808 -1.41
97.0648 C6H9O+ 1 97.0648 -0.32
98.0964 C6H12N+ 1 98.0964 -0.77
113.0419 C6H9S+ 1 113.0419 -0.51
115.0572 C6H11S+ 1 115.0576 -3.54
122.0968 C8H12N+ 1 122.0964 2.74
130.0684 C6H12NS+ 1 130.0685 -0.74
142.0857 C7H12NO2+ 1 142.0863 -3.55
156.0839 C8H14NS+ 1 156.0841 -1.26
174.0589 C7H12NO2S+ 1 174.0583 3.07
200.0737 C9H14NO2S+ 1 200.074 -1.43
202.0895 C9H16NO2S+ 1 202.0896 -0.72
219.1162 C9H19N2O2S+ 1 219.1162 -0.07
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.0178 20496.7 17
67.0542 31207.7 26
69.0699 150430 125
79.0542 122835 102
81.07 5266.3 4
96.0806 14327.9 11
97.0648 1196675.2 999
98.0964 91150 76
113.0419 110498.2 92
115.0572 5904.8 4
122.0968 6333.8 5
130.0684 137807.1 115
142.0857 7853.2 6
156.0839 32416.2 27
174.0589 6300.2 5
200.0737 29816.7 24
202.0895 40210.7 33
219.1162 24019.5 20
//
