MassBank Record: EQ312355



 Aliskiren; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ312355
RECORD_TITLE: Aliskiren; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3123

CH$NAME: Aliskiren CH$NAME: (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C30H53N3O6 CH$EXACT_MASS: 551.39344 CH$SMILES: COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1 CH$IUPAC: InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 CH$LINK: CAS 173334-57-1 CH$LINK: KEGG D03208 CH$LINK: PUBCHEM CID:5493444 CH$LINK: INCHIKEY UXOWGYHJODZGMF-QORCZRPOSA-N CH$LINK: CHEMSPIDER 4591452
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 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 9.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 596.3925 MS$FOCUSED_ION: PRECURSOR_M/Z 550.3862 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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00dr-3900000000-8bce7f74c2390532741c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 84.0455 C4H6NO- 1 84.0455 0.39 86.0612 C4H8NO- 1 86.0611 0.38 93.0347 C6H5O- 1 93.0346 0.99 94.0302 C5H4NO- 1 94.0298 3.54 107.0502 C7H7O- 1 107.0502 -0.17 109.0294 C6H5O2- 1 109.0295 -0.85 114.0926 C6H12NO- 1 114.0924 1.34 115.0878 C5H11N2O- 1 115.0877 0.64 121.0296 C7H5O2- 1 121.0295 0.72 122.0374 C7H6O2- 1 122.0373 0.84 124.0768 C7H10NO- 1 124.0768 0.42 126.0926 C7H12NO- 1 126.0924 1.61 134.0371 C8H6O2- 1 134.0373 -1.7 135.0453 C8H7O2- 1 135.0452 1.01 138.0926 C8H12NO- 1 138.0924 1.54 140.0716 C7H10NO2- 1 140.0717 -0.8 147.0451 C9H7O2- 1 147.0452 -0.43 148.0531 C9H8O2- 1 148.053 0.49 149.0605 C9H9O2- 1 149.0608 -1.97 154.027 C7H6O4- 1 154.0272 -0.96 161.0609 C10H9O2- 1 161.0608 0.42 162.0688 C10H10O2- 1 162.0686 1 163.0764 C10H11O2- 1 163.0765 -0.08 176.0844 C11H12O2- 1 176.0843 0.41 177.092 C11H13O2- 1 177.0921 -0.53 178.0876 C10H12NO2- 1 178.0874 1.67 194.0949 C11H14O3- 1 194.0948 0.19 195.1504 C11H19N2O- 1 195.1503 0.63 206.0822 C11H12NO3- 1 206.0823 -0.08 226.0849 C11H14O5- 1 226.0847 0.88 243.1401 C16H19O2- 1 243.1391 4.1 260.1654 C16H22NO2- 1 260.1656 -0.86 286.1451 C17H20NO3- 1 286.1449 0.78 286.1927 C19H26O2- 2 286.1938 -3.98 301.2187 C20H29O2- 1 301.2173 4.67 304.1548 C17H22NO4- 1 304.1554 -2.01 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 84.0455 14020.5 77 86.0612 95622.1 529 93.0347 16340.5 90 94.0302 892.4 4 107.0502 1768.8 9 109.0294 1260.8 6 114.0926 5472.8 30 115.0878 9113.1 50 121.0296 180465 999 122.0374 16167.1 89 124.0768 2044.2 11 126.0926 975.3 5 134.0371 1363.1 7 135.0453 10435.2 57 138.0926 2017 11 140.0716 1156.2 6 147.0451 4595.5 25 148.0531 14317.5 79 149.0605 963.9 5 154.027 1650.2 9 161.0609 4671.4 25 162.0688 4575.2 25 163.0764 1899.1 10 176.0844 4026.2 22 177.092 23830.2 131 178.0876 1578.3 8 194.0949 1757.2 9 195.1504 3908.1 21 206.0822 1076.4 5 226.0849 1567.2 8 243.1401 1553.2 8 260.1654 6964.7 38 286.1451 1148.2 6 286.1927 1003 5 301.2187 985.1 5 304.1548 1646.4 9 //