ACCESSION: MSBNK-Athens_Univ-AU224709
RECORD_TITLE: Fosinopril; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.532 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 520.3361
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$SPLASH: splash10-003r-0910000000-1e02751f5f5f999db1e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0706 C2H14NO3P+ 3 131.0706 -0.06
133.0858 C6H13O3+ 3 133.0859 -0.71
134.0892 C5[13]CH13O3+ 1 134.0898 -4.85
175.0983 C11H13NO+ 4 175.0992 -4.77
177.1123 C4H20NO4P+ 4 177.1124 -0.7
221.1383 C10H21O5+ 4 221.1384 -0.41
239.1504 C13H21NO3+ 4 239.1516 -4.83
265.1665 C15H23NO3+ 4 265.1672 -2.82
283.1768 C15H25NO4+ 4 283.1778 -3.39
299.3072 C16H44O2P+ 4 299.3073 -0.53
309.1898 C14H29O7+ 6 309.1908 -3.05
327.2011 C17H29NO5+ 6 327.204 -8.79
327.3422 C18H47O4+ 3 327.3469 -14.41
390.2201 C22H33NO3P+ 6 390.2193 2.18
418.2178 C30H28NO+ 6 418.2165 3.05
436.2283 C30H30NO2+ 6 436.2271 2.79
459.2838 C24H44O6P+ 5 459.287 -6.95
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
131.0706 752 66
133.0858 11376 999
134.0892 836 73
175.0983 568 49
177.1123 6992 614
221.1383 1232 108
239.1504 332 29
265.1665 340 29
283.1768 464 40
299.3072 328 28
309.1898 424 37
327.2011 300 26
327.3422 320 28
390.2201 504 44
418.2178 404 35
436.2283 648 56
459.2838 336 29
//
