ACCESSION: MSBNK-Eawag-EQ332453
RECORD_TITLE: Fosinopril; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3324

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$EXACT_MASS: 563.30119
CH$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$LINK: KEGG C07016
CH$LINK: PUBCHEM CID:55891
CH$LINK: INCHIKEY BIDNLKIUORFRQP-FKDWWROVSA-N
CH$LINK: CHEMSPIDER 50469
CH$LINK: COMPTOX DTXSID1023079

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 562.2942
MS$FOCUSED_ION: PRECURSOR_M/Z 562.2939
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00di-1090000000-cda46913f10b57e39204
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9642 O2P- 1 62.9641 0.49
  73.0295 C3H5O2- 1 73.0295 0.1
  78.9591 O3P- 1 78.9591 1.09
  97.0295 C5H5O2- 2 97.0295 0.28
  110.0247 C5H4NO2- 1 110.0248 -0.02
  179.0632 C10H12OP- 1 179.0631 0.14
  192.1393 C12H18NO- 1 192.1394 -0.25
  195.0581 C10H12O2P- 1 195.058 0.41
  196.1343 C11H18NO2- 1 196.1343 -0.22
  198.1054 C10H17NOP- 2 198.1053 0.63
  213.0687 C10H14O3P- 1 213.0686 0.45
  220.1342 C13H18NO2- 1 220.1343 -0.37
  221.0737 C12H14O2P- 1 221.0737 0.14
  237.0686 C12H14O3P- 1 237.0686 0.02
  240.1159 C12H19NO2P- 2 240.1159 0.17
  249.1048 C14H18O2P- 1 249.105 -0.64
  291.1153 C16H20O3P- 1 291.1156 -0.7
  330.1992 C20H29NOP- 2 330.1992 0.02
  372.2098 C22H31NO2P- 2 372.2098 0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  62.9642 195352.1 3
  73.0295 8830500 147
  78.9591 157140.3 2
  97.0295 2379297.8 39
  110.0247 935812.7 15
  179.0632 948655.3 15
  192.1393 104637 1
  195.0581 716471.1 11
  196.1343 1566374 26
  198.1054 214120.1 3
  213.0687 2808832 46
  220.1342 59894168 999
  221.0737 111942.9 1
  237.0686 940472.2 15
  240.1159 396695.8 6
  249.1048 101982.1 1
  291.1153 83727.3 1
  330.1992 299119 4
  372.2098 1245019.2 20
//