ACCESSION: MSBNK-Athens_Univ-AU224701
RECORD_TITLE: Fosinopril; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2247
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$EXACT_MASS: 563.3011894
CH$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$LINK: CHEBI
5163
CH$LINK: PUBCHEM
CID:55891
CH$LINK: INCHIKEY
BIDNLKIUORFRQP-FKDWWROVSA-N
CH$LINK: CHEMSPIDER
50469
CH$LINK: COMPTOX
DTXSID1023079
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.313 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 564.313
MS$FOCUSED_ION: PRECURSOR_M/Z 564.3085
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-000f-0000900000-a2e65cd39ca7266f3a02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
390.2228 C29H28N+ 6 390.2216 2.93
418.2178 C30H28NO+ 6 418.2165 3.04
419.2207 C27H31O4+ 6 419.2217 -2.4
420.2225 C26[13]CH31O4+ 1 420.2256 -7.31
436.2288 C30H30NO2+ 6 436.2271 3.98
437.2322 C27H33O5+ 6 437.2323 -0.2
438.2331 C26[13]CH33O5+ 1 438.2362 -7.04
490.2787 C27H40NO7+ 3 490.2799 -2.51
492.2558 C26H39NO6P+ 4 492.251 9.92
493.2589 C26H40NO6P+ 3 493.2588 0.31
494.2604 C25[13]CH40NO6P+ 1 494.2627 -4.62
495.2686 C30H40O4P+ 4 495.2659 5.41
564.3126 C30H47NO7P+ 1 564.3085 7.32
565.3131 C29[13]CH47NO7P+ 1 565.3124 1.27
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
390.2228 1268 16
418.2178 23480 301
419.2207 5900 75
420.2225 1104 14
436.2288 65580 842
437.2322 16068 206
438.2331 2072 26
490.2787 400 5
492.2558 77788 999
493.2589 24024 308
494.2604 3300 42
495.2686 424 5
564.3126 4104 52
565.3131 1196 15
//
