ACCESSION: MSBNK-Eawag-EQ334904
RECORD_TITLE: Repaglinide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3349
CH$NAME: Repaglinide
CH$NAME: 2-ethoxy-4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H36N2O4
CH$EXACT_MASS: 452.26751
CH$SMILES: CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)
CH$LINK: PUBCHEM
CID:4547
CH$LINK: INCHIKEY
FAEKWTJYAYMJKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4388
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 9.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 453.2744
MS$FOCUSED_ION: PRECURSOR_M/Z 453.2748
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0089-1940000000-3cc9baba7c1673e8da81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.12
57.0699 C4H9+ 1 57.0699 -0.12
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 -0.1
69.0699 C5H9+ 1 69.0699 -0.1
77.0383 C6H5+ 1 77.0386 -3.33
79.0541 C6H7+ 1 79.0542 -1.22
86.0964 C5H12N+ 1 86.0964 -0.3
91.0541 C7H7+ 1 91.0542 -1.17
94.0652 C6H8N+ 1 94.0651 0.58
95.0855 C7H11+ 1 95.0855 0.24
105.0335 C7H5O+ 1 105.0335 0.18
105.07 C8H9+ 1 105.0699 1.08
106.0651 C7H8N+ 1 106.0651 0.14
107.0491 C7H7O+ 1 107.0491 -0.57
108.0807 C7H10N+ 1 108.0808 -0.52
117.0572 C8H7N+ 1 117.0573 -1.03
118.0651 C8H8N+ 1 118.0651 -0.13
119.073 C8H9N+ 1 119.073 0.08
120.0808 C8H10N+ 1 120.0808 0.2
123.044 C7H7O2+ 1 123.0441 -0.37
129.0699 C10H9+ 1 129.0699 -0.05
130.0652 C9H8N+ 1 130.0651 0.34
131.073 C9H9N+ 1 131.073 0.3
132.0808 C9H10N+ 1 132.0808 0.18
133.0648 C9H9O+ 1 133.0648 0.22
133.0886 C9H11N+ 1 133.0886 -0.16
134.0966 C9H12N+ 1 134.0964 0.93
144.0808 C10H10N+ 1 144.0808 0.31
145.0886 C10H11N+ 1 145.0886 0.2
146.0965 C10H12N+ 1 146.0964 0.23
151.0392 C8H7O3+ 1 151.039 1.25
158.0965 C11H12N+ 1 158.0964 0.22
159.1043 C11H13N+ 1 159.1043 0.18
160.1121 C11H14N+ 1 160.1121 0.4
161.0233 C9H5O3+ 1 161.0233 0
161.0597 C10H9O2+ 1 161.0597 -0.35
161.12 C11H15N+ 1 161.1199 0.8
162.1277 C11H16N+ 1 162.1277 0.09
172.1121 C12H14N+ 1 172.1121 0.26
173.12 C12H15N+ 1 173.1199 0.69
174.1278 C12H16N+ 1 174.1277 0.2
179.0702 C10H11O3+ 1 179.0703 -0.39
184.1123 C13H14N+ 1 184.1121 1
186.1277 C13H16N+ 1 186.1277 0.13
187.1357 C13H17N+ 1 187.1356 0.8
188.1434 C13H18N+ 1 188.1434 0.07
189.0546 C11H9O3+ 1 189.0546 0.1
200.1432 C14H18N+ 1 200.1434 -1.03
202.1591 C14H20N+ 1 202.159 0.27
228.1749 C16H22N+ 1 228.1747 0.94
230.1904 C16H24N+ 1 230.1903 0.19
231.1941 C11H25N3O2+ 1 231.1941 0.05
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
55.0542 1982436.5 5
57.0699 1410348.2 3
65.0386 476344.1 1
67.0542 1332107.8 3
69.0699 7285080 20
77.0383 454972.1 1
79.0541 751559.5 2
86.0964 119973016 337
91.0541 6086207.5 17
94.0652 1356493.9 3
95.0855 736421.3 2
105.0335 1920294.9 5
105.07 1193523.6 3
106.0651 26650118 74
107.0491 864129.1 2
108.0807 940455.6 2
117.0572 3817550.5 10
118.0651 39443808 110
119.073 513068.9 1
120.0808 10623818 29
123.044 735208.6 2
129.0699 716479.6 2
130.0652 12926032 36
131.073 12620481 35
132.0808 25528850 71
133.0648 891097.8 2
133.0886 1792846 5
134.0966 892584.7 2
144.0808 15230356 42
145.0886 8546238 24
146.0965 104942672 294
151.0392 1391874.4 3
158.0965 14469424 40
159.1043 11859757 33
160.1121 11248554 31
161.0233 540533.9 1
161.0597 1617186.2 4
161.12 1146879.9 3
162.1277 62659740 176
172.1121 47166976 132
173.12 10825790 30
174.1278 263642016 740
179.0702 7789275 21
184.1123 814362.6 2
186.1277 9943251 27
187.1357 2948612.2 8
188.1434 5565258.5 15
189.0546 2704979 7
200.1432 1020426.2 2
202.1591 11514819 32
228.1749 2342690.5 6
230.1904 355510112 999
231.1941 462553.7 1
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