ACCESSION: MSBNK-Eawag-EQ312353
RECORD_TITLE: Aliskiren; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-00kr-7911000000-f660df43e70edac0517a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 0.03
84.0455 C4H6NO- 1 84.0455 0.27
86.0612 C4H8NO- 1 86.0611 0.61
109.0296 C6H5O2- 1 109.0295 1.17
114.0924 C6H12NO- 1 114.0924 -0.07
115.0878 C5H11N2O- 1 115.0877 1.33
121.0296 C7H5O2- 1 121.0295 0.88
122.0375 C7H6O2- 1 122.0373 1.82
124.0767 C7H10NO- 1 124.0768 -0.79
126.0926 C7H12NO- 1 126.0924 0.89
128.1083 C7H14NO- 1 128.1081 1.89
135.0454 C8H7O2- 1 135.0452 1.98
137.0608 C8H9O2- 1 137.0608 0.34
140.0719 C7H10NO2- 1 140.0717 1.56
141.0671 C6H9N2O2- 1 141.067 1.13
148.053 C9H8O2- 1 148.053 0.28
152.108 C9H14NO- 1 152.1081 -0.84
168.1394 C10H18NO- 1 168.1394 0.31
177.092 C11H13O2- 1 177.0921 -0.36
178.0873 C10H12NO2- 1 178.0874 -0.41
181.1349 C10H17N2O- 1 181.1346 1.45
193.1346 C11H17N2O- 1 193.1346 -0.09
194.0948 C11H14O3- 1 194.0948 -0.01
195.1504 C11H19N2O- 1 195.1503 0.43
207.1505 C12H19N2O- 1 207.1503 0.93
213.161 C11H21N2O2- 1 213.1609 0.7
223.1455 C12H19N2O2- 1 223.1452 1.34
226.0847 C11H14O5- 1 226.0847 0.26
249.1369 C14H19NO3- 1 249.137 -0.77
260.1656 C16H22NO2- 1 260.1656 0.03
271.2071 C19H27O- 1 271.2067 1.37
286.1452 C17H20NO3- 1 286.1449 1.06
286.1945 C19H26O2- 1 286.1938 2.49
299.2012 C20H27O2- 2 299.2017 -1.38
301.2174 C20H29O2- 2 301.2173 0.29
303.2209 C19H29NO2- 1 303.2204 1.59
304.1558 C17H22NO4- 1 304.1554 1.34
318.2442 C20H32NO2- 1 318.2439 1
329.2002 C20H27NO3- 1 329.1996 1.79
332.2238 C20H30NO3- 1 332.2231 2.14
344.2233 C21H30NO3- 1 344.2231 0.39
347.2104 C20H29NO4- 1 347.2102 0.44
348.2179 C20H30NO4- 1 348.218 -0.49
362.2339 C21H32NO4- 1 362.2337 0.49
402.2396 C22H32N3O4- 2 402.2398 -0.62
416.2822 C25H38NO4- 2 416.2806 3.65
442.3081 C26H40N3O3- 2 442.3075 1.37
514.3633 C30H48N3O4- 1 514.365 -3.4
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
57.0346 62961.2 208
84.0455 26679.2 88
86.0612 301262.6 999
109.0296 1450.8 4
114.0924 11866.9 39
115.0878 179069.5 593
121.0296 49517.7 164
122.0375 12846.1 42
124.0767 6741.6 22
126.0926 1878.7 6
128.1083 1911.4 6
135.0454 4414.1 14
137.0608 3519 11
140.0719 4436.1 14
141.0671 8372.3 27
148.053 1156.1 3
152.108 3754.4 12
168.1394 1073.1 3
177.092 29049.7 96
178.0873 901.1 2
181.1349 6778.5 22
193.1346 1887.7 6
194.0948 66022.2 218
195.1504 67986.7 225
207.1505 11859.6 39
213.161 3858.5 12
223.1455 1955.3 6
226.0847 22405.5 74
249.1369 1285.5 4
260.1656 7551 25
271.2071 1696.1 5
286.1452 4795.9 15
286.1945 3954.8 13
299.2012 4074.5 13
301.2174 5940.1 19
303.2209 4874.6 16
304.1558 12628.8 41
318.2442 3544.4 11
329.2002 3454 11
332.2238 5741 19
344.2233 11893.5 39
347.2104 14122.5 46
348.2179 1654 5
362.2339 15300.4 50
402.2396 1790.5 5
416.2822 5573.4 18
442.3081 3843.2 12
514.3633 1449.2 4
//
