ACCESSION: MSBNK-Eawag-EQ332454
RECORD_TITLE: Fosinopril; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00di-2290000000-8627963d14d5d091e338
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9641 O2P- 1 62.9641 -0.47
  66.0349 C4H4N- 1 66.0349 0.26
  73.0295 C3H5O2- 1 73.0295 0.1
  78.9591 O3P- 1 78.9591 0.58
  82.0299 C4H4NO- 1 82.0298 0.4
  87.9957 C2H3NOP- 2 87.9958 -0.5
  96.0091 C4H2NO2- 1 96.0091 0.19
  97.0295 C5H5O2- 2 97.0295 0.38
  110.0248 C5H4NO2- 1 110.0248 0.25
  148.1133 C10H14N- 1 148.1132 0.72
  166.1234 C10H16NO- 1 166.1237 -1.79
  179.0632 C10H12OP- 1 179.0631 0.31
  192.1396 C12H18NO- 1 192.1394 1.1
  195.0581 C10H12O2P- 1 195.058 0.15
  196.1342 C11H18NO2- 1 196.1343 -0.32
  198.1054 C10H17NOP- 2 198.1053 0.23
  213.0687 C10H14O3P- 1 213.0686 0.59
  220.1342 C13H18NO2- 1 220.1343 -0.28
  237.0688 C12H14O3P- 1 237.0686 0.87
  240.1158 C12H19NO2P- 2 240.1159 -0.41
  330.1997 C20H29NOP- 2 330.1992 1.47
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  62.9641 708211.6 15
  66.0349 86202.8 1
  73.0295 9192333 207
  78.9591 726628.6 16
  82.0299 575297.6 12
  87.9957 67110.2 1
  96.0091 173314.9 3
  97.0295 3177889.5 71
  110.0248 7902001 178
  148.1133 100716.6 2
  166.1234 107453.4 2
  179.0632 703522.2 15
  192.1396 81157.3 1
  195.0581 1079866.4 24
  196.1342 1517322.5 34
  198.1054 283268.1 6
  213.0687 1633221 36
  220.1342 44262188 999
  237.0688 203804.7 4
  240.1158 214518.4 4
  330.1997 63054.9 1
//