MassBank Record: EQ312356



 Aliskiren; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ312356
RECORD_TITLE: Aliskiren; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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: splash10-00di-3900000000-12d8e1ded46f53c83764 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 84.0455 C4H6NO- 1 84.0455 -0.21 86.0612 C4H8NO- 1 86.0611 0.49 93.0346 C6H5O- 1 93.0346 0.66 94.0298 C5H4NO- 1 94.0298 -0.18 107.0502 C7H7O- 1 107.0502 -0.83 109.0296 C6H5O2- 1 109.0295 1.07 114.0925 C6H12NO- 1 114.0924 0.2 115.0878 C5H11N2O- 1 115.0877 0.99 121.0296 C7H5O2- 1 121.0295 0.72 122.0374 C7H6O2- 1 122.0373 0.92 124.0769 C7H10NO- 1 124.0768 0.66 134.0376 C8H6O2- 1 134.0373 1.81 135.0452 C8H7O2- 1 135.0452 0.05 140.0716 C7H10NO2- 1 140.0717 -0.87 147.0451 C9H7O2- 1 147.0452 -0.29 148.053 C9H8O2- 1 148.053 0.22 149.0605 C9H9O2- 1 149.0608 -1.9 161.0605 C10H9O2- 1 161.0608 -2.01 162.0688 C10H10O2- 1 162.0686 0.94 163.0768 C10H11O2- 1 163.0765 1.88 176.0845 C11H12O2- 1 176.0843 1.49 177.0922 C11H13O2- 1 177.0921 0.72 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 84.0455 6834.5 57 86.0612 32084.7 271 93.0346 24920.8 211 94.0298 1239.3 10 107.0502 1007.7 8 109.0296 1024 8 114.0925 1040.3 8 115.0878 1193.6 10 121.0296 117842.1 999 122.0374 4756 40 124.0769 1453.8 12 134.0376 1335.6 11 135.0452 6517.5 55 140.0716 1571.2 13 147.0451 6299.9 53 148.053 8995.6 76 149.0605 1662.8 14 161.0605 3985.2 33 162.0688 6447.9 54 163.0768 1123 9 176.0845 1680.4 14 177.0922 6889 58 //