ACCESSION: MSBNK-Athens_Univ-AU224702
RECORD_TITLE: Fosinopril; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.296 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$FOCUSED_ION: BASE_PEAK 564.3122
MS$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$SPLASH: splash10-000i-0000900000-0eee13fe1a605e98c985
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.1431 C10H18N+ 3 152.1434 -2
  390.222 C29H28N+ 5 390.2216 0.92
  391.2246 C28[13]CH28N+ 1 391.2255 -2.25
  418.2173 C30H28NO+ 6 418.2165 1.71
  419.2202 C20H36O7P+ 6 419.2193 2.05
  420.222 C19[13]CH36O7P+ 1 420.2232 -2.92
  436.2287 C30H30NO2+ 6 436.2271 3.72
  437.2315 C27H33O5+ 6 437.2323 -1.68
  438.2348 C26[13]CH33O5+ 1 438.2362 -3.18
  492.2573 C27H41O6P+ 4 492.2635 -12.59
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  152.1431 1684 7
  390.222 18136 82
  391.2246 4468 20
  418.2173 83316 379
  419.2202 20276 92
  420.222 3084 14
  436.2287 219408 999
  437.2315 43720 199
  438.2348 5400 24
  492.2573 2112 9
//