ACCESSION: MSBNK-Eawag-EQ312351
RECORD_TITLE: Aliskiren; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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
CH$LINK: COMPTOX
DTXSID40891494
AC$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 15 (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$SPLASH: splash10-0uxr-0700090000-7a3148e765b056fbdbb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0347 C3H5O- 1 57.0346 1.26
84.0455 C4H6NO- 1 84.0455 0.39
86.0612 C4H8NO- 1 86.0611 0.38
115.0878 C5H11N2O- 1 115.0877 1.16
194.0948 C11H14O3- 1 194.0948 -0.38
213.1613 C11H21N2O2- 1 213.1609 2.34
362.2339 C21H32NO4- 1 362.2337 0.74
434.2917 C25H40NO5- 2 434.2912 1.25
460.3181 C26H42N3O4- 2 460.3181 -0.02
478.3277 C26H44N3O5- 2 478.3286 -1.87
532.3768 C30H50N3O5- 1 532.3756 2.23
550.3859 C30H52N3O6- 1 550.3862 -0.4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
57.0347 5121.3 18
84.0455 1261 4
86.0612 21625.3 76
115.0878 259351.9 921
194.0948 1039.6 3
213.1613 994.7 3
362.2339 5553.4 19
434.2917 3925 13
460.3181 1884.5 6
478.3277 12758.3 45
532.3768 13890.7 49
550.3859 281071.2 999
//
