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
//
