ACCESSION: MSBNK-Eawag-EQ332455
RECORD_TITLE: Fosinopril; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, 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 3324
CH$NAME: Fosinopril
CH$NAME: (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C30H46NO7P
CH$EXACT_MASS: 563.30119
CH$SMILES: O=C(CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)N2C[C@@H](C[C@H]2C(O)=O)C3CCCCC3
CH$IUPAC: InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1
CH$LINK: CAS
98048-97-6
CH$LINK: KEGG
C07016
CH$LINK: PUBCHEM
CID:55891
CH$LINK: INCHIKEY
BIDNLKIUORFRQP-FKDWWROVSA-N
CH$LINK: CHEMSPIDER
50469
CH$LINK: COMPTOX
DTXSID1023079
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 562.2942
MS$FOCUSED_ION: PRECURSOR_M/Z 562.2939
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$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$SPLASH: splash10-0229-7890000000-a5186e8ef5fa038d0a91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.9849 CH2OP- 1 60.9849 -0.24
62.9641 O2P- 1 62.9641 -0.31
64.0193 C4H2N- 1 64.0193 -0.04
64.9798 H2O2P- 1 64.9798 -0.15
66.0349 C4H4N- 1 66.0349 0.26
68.0142 C3H2NO- 1 68.0142 0.48
68.9982 C3HO2- 1 68.9982 -0.04
73.0295 C3H5O2- 1 73.0295 0.1
75.0006 C2H4OP- 1 75.0005 0.33
78.9591 O3P- 1 78.9591 0.46
82.0299 C4H4NO- 1 82.0298 0.4
86.0247 C3H4NO2- 1 86.0248 -0.49
86.9642 C2O2P- 1 86.9641 0.47
87.0004 C3H4OP- 1 87.0005 -1.32
87.9957 C2H3NOP- 2 87.9958 -0.73
88.9798 C2H2O2P- 1 88.9798 -0.11
96.0092 C4H2NO2- 1 96.0091 0.5
97.0295 C5H5O2- 2 97.0295 0.28
102.959 C2O3P- 1 102.9591 -0.33
110.0248 C5H4NO2- 1 110.0248 0.25
126.0198 C5H4NO3- 1 126.0197 0.66
148.1133 C10H14N- 1 148.1132 0.59
152.0354 C7H6NO3- 1 152.0353 0.42
161.0524 C10H10P- 1 161.0526 -0.81
166.1235 C10H16NO- 1 166.1237 -1.61
179.0633 C10H12OP- 1 179.0631 1.09
192.1394 C12H18NO- 1 192.1394 -0.14
195.058 C10H12O2P- 1 195.058 0
196.1343 C11H18NO2- 1 196.1343 -0.06
198.1054 C10H17NOP- 2 198.1053 0.63
213.0685 C10H14O3P- 1 213.0686 -0.63
220.1342 C13H18NO2- 1 220.1343 -0.28
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
60.9849 37377.2 1
62.9641 1408988.5 68
64.0193 26150.5 1
64.9798 99586.9 4
66.0349 365339.6 17
68.0142 30649.4 1
68.9982 133709.6 6
73.0295 8223753.5 402
75.0006 28035.3 1
78.9591 1626191.6 79
82.0299 2612408.5 127
86.0247 20555.2 1
86.9642 27147.6 1
87.0004 23647.4 1
87.9957 85812.2 4
88.9798 32901.9 1
96.0092 764950 37
97.0295 2653042.2 129
102.959 68342.6 3
110.0248 17152206 838
126.0198 34029.9 1
148.1133 30995.7 1
152.0354 28175.7 1
161.0524 24010.5 1
166.1235 89368.9 4
179.0633 157197.6 7
192.1394 73105.9 3
195.058 427926.5 20
196.1343 733070.1 35
198.1054 109562.2 5
213.0685 489225.1 23
220.1342 20436318 999
//
