ACCESSION: MSBNK-Athens_Univ-AU224704
RECORD_TITLE: Fosinopril; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.304 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$FOCUSED_ION: BASE_PEAK 564.3121
MS$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$SPLASH: splash10-0udl-0908200000-59ff4955c6e6b2d36435
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.1443 C10H18N+ 3 152.1434 5.92
  153.1474 C9[13]CH18N+ 1 153.1473 1.07
  176.1433 C12H18N+ 3 176.1434 -0.45
  194.1548 C12H20NO+ 3 194.1539 4.55
  197.0736 C10H14O2P+ 2 197.0726 5.15
  198.15 C11H20NO2+ 5 198.1489 5.87
  221.0737 C12H14O2P+ 3 221.0726 4.86
  222.0763 C11[13]CH14O2P+ 1 222.0765 -0.7
  239.0843 C12H16O3P+ 4 239.0832 4.78
  348.2113 C20H31NO2P+ 6 348.2087 7.59
  349.2181 C20H32NO2P+ 7 349.2165 4.42
  372.2114 C22H31NO2P+ 6 372.2087 7.18
  373.2144 C21[13]CH31NO2P+ 1 373.2126 4.8
  390.2226 C29H28N+ 6 390.2216 2.6
  391.2254 C19H36O6P+ 5 391.2244 2.45
  392.2284 C18[13]CH36O6P+ 1 392.2283 0.35
  418.2175 C30H28NO+ 6 418.2165 2.37
  419.2218 C27H31O4+ 6 419.2217 0.24
  420.224 C26[13]CH31O4+ 1 420.2256 -3.81
  436.2279 C30H30NO2+ 6 436.2271 1.89
  437.2318 C29[13]CH30NO2+ 1 437.231 1.74
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  152.1443 224052 999
  153.1474 21696 96
  176.1433 1144 5
  194.1548 2688 11
  197.0736 4052 18
  198.15 4964 22
  221.0737 9608 42
  222.0763 1240 5
  239.0843 2048 9
  348.2113 4340 19
  349.2181 1160 5
  372.2114 19476 86
  373.2144 4100 18
  390.2226 171228 763
  391.2254 39876 177
  392.2284 4528 20
  418.2175 27732 123
  419.2218 8076 36
  420.224 1176 5
  436.2279 17340 77
  437.2318 4952 22
//