ACCESSION: MSBNK-Eawag-EQ332456
RECORD_TITLE: Fosinopril; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-03k9-9720000000-ff0242177e3d4ef6c38a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.9849 CH2OP- 1 60.9849 0.9
62.9641 O2P- 1 62.9641 -0.31
64.0193 C4H2N- 1 64.0193 0.9
64.9798 H2O2P- 1 64.9798 0.32
66.0349 C4H4N- 1 66.0349 -0.19
68.0141 C3H2NO- 1 68.0142 -0.99
68.9982 C3HO2- 1 68.9982 -0.48
73.0295 C3H5O2- 1 73.0295 0.23
76.9797 CH2O2P- 1 76.9798 -0.51
78.9591 O3P- 1 78.9591 0.46
82.0299 C4H4NO- 1 82.0298 0.4
83.0138 C4H3O2- 2 83.0139 -0.16
86.0248 C3H4NO2- 1 86.0248 0.09
86.9642 C2O2P- 1 86.9641 1.04
87.0004 C3H4OP- 1 87.0005 -1.21
87.9959 C2H3NOP- 2 87.9958 1.32
88.9797 C2H2O2P- 1 88.9798 -0.89
93.9826 CH3O3P- 1 93.9825 0.86
96.0092 C4H2NO2- 1 96.0091 0.5
97.0295 C5H5O2- 2 97.0295 0.28
102.9591 C2O3P- 1 102.9591 0.54
108.0456 C6H6NO- 1 108.0455 0.76
109.0169 C5H3NO2- 1 109.0169 -0.16
110.0248 C5H4NO2- 1 110.0248 0.35
126.0197 C5H4NO3- 1 126.0197 0.11
148.1132 C10H14N- 1 148.1132 0.38
166.1236 C10H16NO- 1 166.1237 -0.59
195.0582 C10H12O2P- 1 195.058 0.77
196.1343 C11H18NO2- 1 196.1343 0.14
213.0692 C10H14O3P- 1 213.0686 2.61
218.1192 C13H16NO2- 1 218.1187 2.69
220.1343 C13H18NO2- 1 220.1343 -0.15
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
60.9849 24611.7 1
62.9641 1640872.2 124
64.0193 32444.6 2
64.9798 108947 8
66.0349 437203.8 33
68.0141 109250.4 8
68.9982 215115.4 16
73.0295 4949404 375
76.9797 14506.1 1
78.9591 1589311.1 120
82.0299 3075753 233
83.0138 16625.7 1
86.0248 19188.8 1
86.9642 67988.4 5
87.0004 33916.9 2
87.9959 22428.9 1
88.9797 20292.6 1
93.9826 36432.5 2
96.0092 1300315 98
97.0295 1763762.9 133
102.9591 74799.4 5
108.0456 20279.6 1
109.0169 23368.6 1
110.0248 13179053 999
126.0197 32341 2
148.1132 34903.6 2
166.1236 27868.8 2
195.0582 87444.7 6
196.1343 153833.8 11
213.0692 37428.6 2
218.1192 18014.3 1
220.1343 4062389 307
//
