ACCESSION: MSBNK-Eawag-EQ334903
RECORD_TITLE: Repaglinide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-001i-2390000000-b4349584bb083f885afa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0699 C5H9+ 1 69.0699 -0.24
86.0964 C5H12N+ 1 86.0964 -0.42
91.0542 C7H7+ 1 91.0542 0.26
106.0651 C7H8N+ 1 106.0651 0.14
117.0573 C8H7N+ 1 117.0573 -0.01
118.065 C8H8N+ 1 118.0651 -0.9
120.0808 C8H10N+ 1 120.0808 0.54
130.065 C9H8N+ 1 130.0651 -1.2
131.073 C9H9N+ 1 131.073 0.53
132.0808 C9H10N+ 1 132.0808 0.41
144.0806 C10H10N+ 1 144.0808 -1.15
145.0885 C10H11N+ 1 145.0886 -0.49
146.0965 C10H12N+ 1 146.0964 0.23
158.0962 C11H12N+ 1 158.0964 -1.62
159.1042 C11H13N+ 1 159.1043 -0.19
160.1122 C11H14N+ 1 160.1121 0.46
162.1277 C11H16N+ 1 162.1277 0.09
172.1121 C12H14N+ 1 172.1121 0.08
173.12 C12H15N+ 1 173.1199 0.34
174.1278 C12H16N+ 1 174.1277 0.37
179.0703 C10H11O3+ 1 179.0703 -0.06
186.1277 C13H16N+ 1 186.1277 0.13
187.1356 C13H17N+ 1 187.1356 0.26
188.1435 C13H18N+ 1 188.1434 0.82
189.0546 C11H9O3+ 1 189.0546 -0.16
202.1591 C14H20N+ 1 202.159 0.46
207.0653 C11H11O4+ 1 207.0652 0.46
228.1754 C16H22N+ 1 228.1747 3.3
230.1903 C16H24N+ 1 230.1903 0.06
231.1938 C11H25N3O2+ 1 231.1941 -1.29
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
69.0699 1242987 1
86.0964 236713616 317
91.0542 1101152.4 1
106.0651 4283761 5
117.0573 770357.3 1
118.065 2847777.5 3
120.0808 939358.8 1
130.065 1292541 1
131.073 856500.1 1
132.0808 2444090.2 3
144.0806 991402.5 1
145.0885 779875.6 1
146.0965 14001785 18
158.0962 1417909.2 1
159.1042 1225398.5 1
160.1122 1949176.9 2
162.1277 106274528 142
172.1121 4767923.5 6
173.12 2381576.2 3
174.1278 101814584 136
179.0703 8268655.5 11
186.1277 1419984.8 1
187.1356 768983.6 1
188.1435 1558950.5 2
189.0546 5464282 7
202.1591 4935298 6
207.0653 857911.3 1
228.1754 1322582.6 1
230.1903 744232640 999
231.1938 1042560.1 1
//
