ACCESSION: MSBNK-Eawag-EQ312354
RECORD_TITLE: Aliskiren; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0079-5910000000-d3e40bdba155982e7e43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0455 C4H6NO- 1 84.0455 0.15
86.0612 C4H8NO- 1 86.0611 0.49
93.0347 C6H5O- 1 93.0346 0.88
94.0299 C5H4NO- 1 94.0298 0.24
107.0504 C7H7O- 1 107.0502 1.23
114.0925 C6H12NO- 1 114.0924 0.2
115.0878 C5H11N2O- 1 115.0877 1.16
121.0296 C7H5O2- 1 121.0295 0.8
122.0375 C7H6O2- 1 122.0373 1.08
124.0769 C7H10NO- 1 124.0768 0.83
126.0922 C7H12NO- 1 126.0924 -1.88
128.1084 C7H14NO- 1 128.1081 2.28
135.0454 C8H7O2- 1 135.0452 1.83
138.0925 C8H12NO- 1 138.0924 0.23
140.0717 C7H10NO2- 1 140.0717 0.27
141.0669 C6H9N2O2- 1 141.067 -0.57
147.0452 C9H7O2- 1 147.0452 0.46
148.0531 C9H8O2- 1 148.053 0.89
152.1079 C9H14NO- 1 152.1081 -1.23
154.0268 C7H6O4- 1 154.0272 -2.58
161.0603 C10H9O2- 1 161.0608 -2.88
162.0689 C10H10O2- 1 162.0686 1.43
168.139 C10H18NO- 1 168.1394 -2.07
176.0842 C11H12O2- 1 176.0843 -0.16
177.092 C11H13O2- 1 177.0921 -0.47
178.0869 C10H12NO2- 1 178.0874 -2.48
181.1348 C10H17N2O- 1 181.1346 0.85
194.0949 C11H14O3- 1 194.0948 0.09
195.1504 C11H19N2O- 1 195.1503 0.32
206.0826 C11H12NO3- 1 206.0823 1.52
207.1504 C12H19N2O- 1 207.1503 0.31
223.1453 C12H19N2O2- 1 223.1452 0.58
226.0846 C11H14O5- 1 226.0847 -0.14
243.1389 C16H19O2- 2 243.1391 -0.75
249.1372 C14H19NO3- 1 249.137 0.59
260.1651 C16H22NO2- 1 260.1656 -1.97
271.2071 C19H27O- 1 271.2067 1.29
286.1445 C17H20NO3- 1 286.1449 -1.18
286.1935 C19H26O2- 2 286.1938 -1.01
299.202 C20H27O2- 1 299.2017 1.19
303.2204 C19H29NO2- 1 303.2204 0.21
304.1553 C17H22NO4- 1 304.1554 -0.27
329.1996 C20H27NO3- 1 329.1996 -0.01
332.2232 C20H30NO3- 1 332.2231 0.37
344.2231 C21H30NO3- 1 344.2231 0.09
347.2105 C20H29NO4- 1 347.2102 0.79
362.2352 C21H32NO4- 2 362.2337 4.3
402.24 C22H32N3O4- 2 402.2398 0.47
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
84.0455 20710.1 100
86.0612 206232.2 999
93.0347 4803.4 23
94.0299 1246.8 6
107.0504 1298.8 6
114.0925 9222.5 44
115.0878 67827.1 328
121.0296 129886 629
122.0375 28101.4 136
124.0769 7241.7 35
126.0922 1029.3 4
128.1084 1625 7
135.0454 9205.8 44
138.0925 2074.1 10
140.0717 3601.3 17
141.0669 1255.4 6
147.0452 943.3 4
148.0531 7769.1 37
152.1079 2138.3 10
154.0268 1958.5 9
161.0603 1534 7
162.0689 1044.5 5
168.139 1344.4 6
176.0842 1392.4 6
177.092 41112.6 199
178.0869 1944 9
181.1348 2184.3 10
194.0949 31491.4 152
195.1504 26214 126
206.0826 1238.8 6
207.1504 3636.5 17
223.1453 1408.6 6
226.0846 13880.9 67
243.1389 4756.6 23
249.1372 1556.3 7
260.1651 13017.3 63
271.2071 5324.7 25
286.1445 6073.3 29
286.1935 5202.7 25
299.202 1817.1 8
303.2204 3897.5 18
304.1553 12909.7 62
329.1996 1157.4 5
332.2232 1223.1 5
344.2231 1798.4 8
347.2105 6375.9 30
362.2352 1426.1 6
402.24 1908.2 9
//
