ACCESSION: MSBNK-Eawag-EQ332403
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 564.3085
MS$FOCUSED_ION: PRECURSOR_M/Z 564.3085
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$SPLASH: splash10-0udi-0900000000-28e69824d7a0442561b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.84
  91.0542 C7H7+ 2 91.0542 -0.73
  94.065 C6H8N+ 1 94.0651 -1.34
  109.1011 C8H13+ 2 109.1012 -0.7
  129.0698 C10H9+ 2 129.0699 -0.28
  152.1435 C10H18N+ 1 152.1434 0.49
  157.101 C12H13+ 2 157.1012 -1
  176.1434 C12H18N+ 1 176.1434 0.31
  179.0619 C10H12OP+ 1 179.062 -0.88
  194.154 C12H20NO+ 1 194.1539 0.15
  197.0725 C10H14O2P+ 1 197.0726 -0.47
  198.1488 C11H20NO2+ 1 198.1489 -0.48
  221.0726 C12H14O2P+ 1 221.0726 0.03
  222.149 C13H20NO2+ 1 222.1489 0.74
  239.083 C12H16O3P+ 1 239.0832 -0.62
  348.2087 C20H31NO2P+ 2 348.2087 0.14
  372.2083 C26H28O2+ 2 372.2084 -0.08
  390.2191 C22H33NO3P+ 2 390.2193 -0.33
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  67.0542 347078.7 1
  91.0542 314834.3 1
  94.065 363628.3 1
  109.1011 543152.7 2
  129.0698 358822.8 1
  152.1435 214472432 999
  157.101 1132154.1 5
  176.1434 2263020.5 10
  179.0619 725102.1 3
  194.154 2018657.1 9
  197.0725 7798952 36
  198.1488 3205976 14
  221.0726 5459330 25
  222.149 444722.5 2
  239.083 1996806 9
  348.2087 2628546.2 12
  372.2083 1285013 5
  390.2191 9634226 44
//