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MassBank Record: MSBNK-Eawag-EQ332404

Fosinopril; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ332404
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 564.3085
MS$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$SPLASH: splash10-0udi-0900000000-aa95f5f65aec2f92a48a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.67
  56.0495 C3H6N+ 1 56.0495 1.15
  67.0542 C5H7+ 1 67.0542 -0.7
  68.0493 C4H6N+ 1 68.0495 -2.43
  70.0651 C4H8N+ 1 70.0651 -0.65
  79.0542 C6H7+ 1 79.0542 -0.72
  81.0699 C6H9+ 2 81.0699 -0.08
  83.0855 C6H11+ 1 83.0855 -0.44
  84.0808 C5H10N+ 1 84.0808 -0.19
  91.0542 C7H7+ 2 91.0542 -0.51
  93.0698 C7H9+ 2 93.0699 -0.72
  94.0651 C6H8N+ 1 94.0651 -0.38
  107.0856 C8H11+ 2 107.0855 0.31
  109.1012 C8H13+ 2 109.1012 -0.15
  117.0697 C9H9+ 2 117.0699 -1.08
  119.0256 C4H8O2P+ 1 119.0256 -0.53
  121.1011 C9H13+ 2 121.1012 -0.3
  123.1168 C9H15+ 2 123.1168 -0.22
  129.0699 C10H9+ 2 129.0699 -0.05
  131.0855 C10H11+ 2 131.0855 -0.36
  135.1168 C10H15+ 2 135.1168 0.1
  142.0779 C7H13NP+ 2 142.078 -0.51
  143.0855 C11H11+ 2 143.0855 0.09
  152.1435 C10H18N+ 1 152.1434 0.49
  157.1011 C12H13+ 2 157.1012 -0.43
  161.0361 C6H10O3P+ 1 161.0362 -0.85
  161.0515 C10H10P+ 1 161.0515 -0.02
  176.1435 C12H18N+ 1 176.1434 0.59
  179.062 C10H12OP+ 1 179.062 -0.16
  194.154 C12H20NO+ 1 194.1539 0.1
  195.0568 C10H12O2P+ 1 195.0569 -0.78
  197.0725 C10H14O2P+ 1 197.0726 -0.47
  198.1488 C11H20NO2+ 1 198.1489 -0.53
  203.0621 C12H12OP+ 1 203.062 0.5
  221.0727 C12H14O2P+ 1 221.0726 0.3
  239.0833 C12H16O3P+ 1 239.0832 0.55
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55.0542 346186.2 1
  56.0495 347900.4 1
  67.0542 2345407.2 10
  68.0493 445873.2 1
  70.0651 2951306.2 12
  79.0542 801183.8 3
  81.0699 1821782.4 7
  83.0855 1233996.5 5
  84.0808 280001.5 1
  91.0542 3789486.5 16
  93.0698 1189017.8 5
  94.0651 1177097.2 5
  107.0856 807725.2 3
  109.1012 4581772.5 20
  117.0697 1214771.4 5
  119.0256 348205 1
  121.1011 569040.8 2
  123.1168 386526 1
  129.0699 1771791.1 7
  131.0855 792190.4 3
  135.1168 639577.2 2
  142.0779 256003.9 1
  143.0855 277936.2 1
  152.1435 228575840 999
  157.1011 1612468.2 7
  161.0361 275133.9 1
  161.0515 2067564.8 9
  176.1435 630697 2
  179.062 3770164.8 16
  194.154 2179514.8 9
  195.0568 303057 1
  197.0725 12083256 52
  198.1488 1703315.9 7
  203.0621 477268.4 2
  221.0727 2085298.5 9
  239.0833 1031074.1 4
//

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