ACCESSION: MSBNK-Eawag-EQ332405
RECORD_TITLE: Fosinopril; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-0udi-2900000000-48b3327e8691a43ae029
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.03
56.0495 C3H6N+ 1 56.0495 0.79
64.9787 H2O2P+ 1 64.9787 0.58
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 -0.25
68.0493 C4H6N+ 1 68.0495 -2.14
69.0698 C5H9+ 1 69.0699 -1.11
70.0651 C4H8N+ 1 70.0651 -0.51
79.0542 C6H7+ 2 79.0542 -0.08
81.0699 C6H9+ 2 81.0699 -0.33
83.0855 C6H11+ 1 83.0855 -0.32
84.0808 C5H10N+ 1 84.0808 0.17
91.0542 C7H7+ 2 91.0542 -0.29
93.0698 C7H9+ 2 93.0699 -0.72
94.0652 C6H8N+ 1 94.0651 0.26
95.0855 C7H11+ 2 95.0855 -0.39
105.0698 C8H9+ 2 105.0699 -0.44
107.0855 C8H11+ 2 107.0855 -0.16
109.1012 C8H13+ 2 109.1012 -0.15
110.0964 C7H12N+ 1 110.0964 -0.51
115.0543 C9H7+ 2 115.0542 0.29
117.0699 C9H9+ 2 117.0699 -0.23
119.0255 C4H8O2P+ 1 119.0256 -1.37
121.1011 C9H13+ 2 121.1012 -0.3
122.9841 C2H4O4P+ 1 122.9842 -0.34
123.1168 C9H15+ 2 123.1168 -0.54
128.0618 C10H8+ 2 128.0621 -1.57
129.0698 C10H9+ 2 129.0699 -0.28
131.0855 C10H11+ 2 131.0855 -0.05
133.0202 C8H6P+ 1 133.0202 -0.1
135.1168 C10H15+ 2 135.1168 -0.42
137.0151 C7H6OP+ 1 137.0151 0.23
142.0779 C7H13NP+ 2 142.078 -0.58
143.0856 C11H11+ 2 143.0855 0.72
151.031 C8H8OP+ 1 151.0307 1.87
152.1434 C10H18N+ 1 152.1434 0.35
157.1011 C12H13+ 2 157.1012 -0.68
161.0363 C6H10O3P+ 1 161.0362 0.39
161.0514 C10H10P+ 1 161.0515 -0.15
179.062 C10H12OP+ 1 179.062 -0.1
194.1541 C12H20NO+ 1 194.1539 0.77
197.0725 C10H14O2P+ 1 197.0726 -0.47
198.1491 C11H20NO2+ 1 198.1489 1.13
203.0618 C12H12OP+ 1 203.062 -1.22
221.0724 C12H14O2P+ 1 221.0726 -0.92
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
55.0542 666162 5
56.0495 1116708.2 9
64.9787 389067.6 3
65.0386 315354.4 2
67.0542 9086248 75
68.0493 714384.2 5
69.0698 453991.5 3
70.0651 8185290.5 67
79.0542 1644716.9 13
81.0699 6388969.5 52
83.0855 3279436.2 27
84.0808 370545.3 3
91.0542 7581587.5 62
93.0698 2396348.2 19
94.0652 602984.5 4
95.0855 479284.1 3
105.0698 237199.4 1
107.0855 1337248.8 11
109.1012 9674319 80
110.0964 307855.4 2
115.0543 476889.4 3
117.0699 2248857.8 18
119.0255 452868.5 3
121.1011 771984.1 6
122.9841 329017.1 2
123.1168 948639.1 7
128.0618 844825.2 6
129.0698 2191700.5 18
131.0855 1666797 13
133.0202 1575746.6 13
135.1168 780376.3 6
137.0151 251213.9 2
142.0779 512475.5 4
143.0856 356130.6 2
151.031 138837.9 1
152.1434 120742304 999
157.1011 251576.8 2
161.0363 254425.8 2
161.0514 4011189.2 33
179.062 3523327.2 29
194.1541 702356.8 5
197.0725 4565600 37
198.1491 146224 1
203.0618 240370.8 1
221.0724 418936.6 3
//
