ACCESSION: MSBNK-Eawag-EQ332406
RECORD_TITLE: Fosinopril; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0udi-6900000000-de8ad752f1c8f05aded2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.95
  55.0543 C4H7+ 1 55.0542 0.97
  56.0495 C3H6N+ 1 56.0495 1.15
  64.9787 H2O2P+ 1 64.9787 0.43
  65.0386 C5H5+ 1 65.0386 0.51
  67.0542 C5H7+ 1 67.0542 -0.1
  68.0494 C4H6N+ 1 68.0495 -0.38
  69.0698 C5H9+ 1 69.0699 -1.69
  70.0651 C4H8N+ 1 70.0651 -0.22
  74.0237 C2H4NO2+ 1 74.0237 0.61
  79.0542 C6H7+ 2 79.0542 -0.21
  80.0495 C5H6N+ 1 80.0495 -0.2
  81.0699 C6H9+ 2 81.0699 0.04
  83.0855 C6H11+ 1 83.0855 -0.08
  84.0808 C5H10N+ 1 84.0808 0.05
  88.9786 C2H2O2P+ 1 88.9787 -1.04
  91.0542 C7H7+ 2 91.0542 -0.18
  93.0699 C7H9+ 2 93.0699 -0.18
  94.065 C6H8N+ 1 94.0651 -1.44
  95.0491 C6H7O+ 2 95.0491 0.09
  95.0855 C7H11+ 2 95.0855 0.24
  101.015 C4H6OP+ 1 101.0151 -1.07
  105.0443 C6H5N2+ 1 105.0447 -3.85
  105.0698 C8H9+ 2 105.0699 -0.54
  107.0855 C8H11+ 2 107.0855 0.12
  109.1012 C8H13+ 2 109.1012 0.03
  110.0964 C7H12N+ 1 110.0964 0.04
  115.0542 C9H7+ 2 115.0542 -0.32
  116.0621 C9H8+ 2 116.0621 0.16
  117.0699 C9H9+ 2 117.0699 -0.23
  119.0257 C4H8O2P+ 1 119.0256 0.4
  121.1012 C9H13+ 2 121.1012 0.27
  122.9841 C2H4O4P+ 1 122.9842 -0.34
  123.1168 C9H15+ 2 123.1168 -0.46
  125.0151 C6H6OP+ 1 125.0151 0.42
  128.0621 C10H8+ 2 128.0621 0.06
  129.0699 C10H9+ 2 129.0699 -0.13
  129.0743 CH11N3O4+ 1 129.0744 -0.75
  130.0778 C10H10+ 2 130.0777 1.06
  131.0856 C10H11+ 2 131.0855 0.48
  133.0202 C8H6P+ 1 133.0202 -0.1
  135.1167 C10H15+ 2 135.1168 -1.01
  137.015 C7H6OP+ 1 137.0151 -0.5
  141.07 C11H9+ 2 141.0699 0.87
  142.0776 C11H10+ 2 142.0777 -0.58
  143.0859 C7H14NP+ 2 143.0858 0.3
  146.0281 C9H7P+ 1 146.028 0.56
  151.0309 C8H8OP+ 1 151.0307 0.94
  152.1434 C10H18N+ 1 152.1434 0.16
  159.0207 C6H8O3P+ 1 159.0206 1.02
  161.0515 C10H10P+ 1 161.0515 -0.02
  179.0619 C10H12OP+ 1 179.062 -0.44
  185.0515 C12H10P+ 1 185.0515 0.41
  194.1542 C12H20NO+ 1 194.1539 1.49
  197.0726 C10H14O2P+ 1 197.0726 -0.01
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  53.0387 285466.1 4
  55.0543 1069885.9 17
  56.0495 1764683.2 29
  64.9787 638518.6 10
  65.0386 913937.8 15
  67.0542 17540782 290
  68.0494 1018212.5 16
  69.0698 643873.3 10
  70.0651 12352585 204
  74.0237 76767.9 1
  79.0542 3395509.2 56
  80.0495 224460.8 3
  81.0699 11911292 197
  83.0855 6009816.5 99
  84.0808 390616.1 6
  88.9786 127690.2 2
  91.0542 12825753 212
  93.0699 3512623.5 58
  94.065 466591.5 7
  95.0491 543466 9
  95.0855 712180.1 11
  101.015 116621.8 1
  105.0443 99321.5 1
  105.0698 294428.1 4
  107.0855 1462140.9 24
  109.1012 12140121 201
  110.0964 264970.2 4
  115.0542 1636639.5 27
  116.0621 392152.6 6
  117.0699 3696300.5 61
  119.0257 84780.6 1
  121.1012 542682.8 8
  122.9841 561900.6 9
  123.1168 975820.1 16
  125.0151 65202.7 1
  128.0621 1731185.5 28
  129.0699 2180900.5 36
  129.0743 113888.2 1
  130.0778 139053.8 2
  131.0856 1778379.8 29
  133.0202 3446000 57
  135.1167 620872.6 10
  137.015 489558.5 8
  141.07 433861.3 7
  142.0776 573500.8 9
  143.0859 121344.2 2
  146.0281 213775.3 3
  151.0309 297257.8 4
  152.1434 60297828 999
  159.0207 117305.2 1
  161.0515 4171497.8 69
  179.0619 1603042.1 26
  185.0515 98510.3 1
  194.1542 239690.1 3
  197.0726 1137902.4 18
//