ACCESSION: MSBNK-Athens_Univ-AU224703
RECORD_TITLE: Fosinopril; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 564.3119
MS$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$SPLASH: splash10-00ku-0105900000-1253dd1cea86dcfde7f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.086 C6H13O3+ 3 133.0859 0.66
  152.1438 C10H18N+ 3 152.1434 2.79
  153.147 C9[13]CH18N+ 1 153.1473 -2.09
  177.1121 C8H17O4+ 4 177.1121 0
  194.1544 C12H20NO+ 3 194.1539 2.52
  197.072 C10H14O2P+ 2 197.0726 -3.26
  198.15 C11H20NO2+ 5 198.1489 5.81
  221.0731 C12H14O2P+ 3 221.0726 2.3
  372.2116 C19H32O7+ 6 372.2143 -7.25
  373.2146 C18[13]CH32O7+ 1 373.2182 -9.42
  390.2224 C29H28N+ 6 390.2216 1.98
  391.2254 C19H36O6P+ 5 391.2244 2.58
  392.228 C18[13]CH36O6P+ 1 392.2283 -0.89
  418.2169 C30H28NO+ 6 418.2165 0.97
  419.2203 C20H36O7P+ 6 419.2193 2.23
  420.2225 C19[13]CH36O7P+ 1 420.2232 -1.62
  436.2278 C30H30NO2+ 6 436.2271 1.69
  437.2317 C27H33O5+ 6 437.2323 -1.36
  438.2358 C26[13]CH33O5+ 1 438.2362 -0.7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  133.086 2684 19
  152.1438 27152 193
  153.147 2664 18
  177.1121 1456 10
  194.1544 772 5
  197.072 744 5
  198.15 916 6
  221.0731 1648 11
  372.2116 7516 53
  373.2146 1968 14
  390.2224 122860 875
  391.2254 27196 193
  392.228 3476 24
  418.2169 84880 604
  419.2203 20952 149
  420.2225 2512 17
  436.2278 140252 999
  437.2317 29080 207
  438.2358 4268 30
//