ACCESSION: MSBNK-Eawag-EQ312355
RECORD_TITLE: Aliskiren; LC-ESI-QFT; MS2; CE: 75; 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 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
//
