ACCESSION: MSBNK-Athens_Univ-AU224705
RECORD_TITLE: Fosinopril; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.22
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 50 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 564.3118
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$SPLASH: splash10-0udi-0901000000-e2b0d1bb8bfd4d6f7595
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.1442 C10H18N+ 3 152.1434 5.25
153.1473 C9[13]CH18N+ 1 153.1473 0.34
176.1434 C12H18N+ 3 176.1434 0.41
179.0627 C10H12OP+ 1 179.062 3.69
194.1542 C12H20NO+ 3 194.1539 1.38
197.0734 C10H14O2P+ 1 197.0726 3.98
198.1495 C11H20NO2+ 4 198.1489 3.45
221.0738 C12H14O2P+ 3 221.0726 5.25
239.0847 C19H11+ 4 239.0855 -3.53
348.2097 C20H31NO2P+ 7 348.2087 2.84
372.2102 C22H31NO2P+ 7 372.2087 3.95
390.2217 C29H28N+ 5 390.2216 0.23
391.2253 C28[13]CH28N+ 1 391.2255 -0.55
418.2189 C30H28NO+ 6 418.2165 5.75
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
152.1442 518204 999
153.1473 45548 87
176.1434 4304 8
179.0627 4860 9
194.1542 4080 7
197.0734 13364 25
198.1495 9948 19
221.0738 13320 25
239.0847 5100 9
348.2097 7648 14
372.2102 7376 14
390.2217 42556 82
391.2253 11432 22
418.2189 2636 5
//
