ACCESSION: MSBNK-Eawag-EQ332452
RECORD_TITLE: Fosinopril; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-00di-1090000000-833fa43a37b31e08737c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0295 C3H5O2- 1 73.0295 -0.04
  97.0295 C5H5O2- 2 97.0295 0.07
  179.0633 C10H12OP- 1 179.0631 0.81
  195.0582 C10H12O2P- 1 195.058 0.72
  196.1342 C11H18NO2- 1 196.1343 -0.37
  213.0687 C10H14O3P- 1 213.0686 0.31
  220.1342 C13H18NO2- 1 220.1343 -0.56
  237.0685 C12H14O3P- 1 237.0686 -0.31
  293.0947 C15H18O4P- 1 293.0948 -0.34
  330.1985 C24H26O- 2 330.1989 -1.38
  372.2096 C22H31NO2P- 2 372.2098 -0.4
  390.2206 C22H33NO3P- 2 390.2204 0.68
  416.1997 C23H31NO4P- 2 416.1996 0.08
  434.2108 C23H33NO5P- 3 434.2102 1.33
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  73.0295 7446511 106
  97.0295 908485.9 12
  179.0633 140783.1 2
  195.0582 214210.5 3
  196.1342 843982.2 12
  213.0687 3096182.8 44
  220.1342 69946408 999
  237.0685 1088223.6 15
  293.0947 581168.6 8
  330.1985 196829.1 2
  372.2096 4629408.5 66
  390.2206 102810.3 1
  416.1997 3383000.8 48
  434.2108 79928.8 1
//