ACCESSION: MSBNK-Eawag-EQ334952
RECORD_TITLE: Repaglinide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 497.2656
MS$FOCUSED_ION: PRECURSOR_M/Z 451.2602
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$SPLASH: splash10-002r-0904000000-910c3fab6ad133ef3b4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0553 C7H7- 1 91.0553 -0.15
92.0267 C6H4O- 1 92.0268 -0.36
93.0346 C6H5O- 1 93.0346 -0.3
105.0346 C7H5O- 1 105.0346 -0.08
106.0423 C7H6O- 1 106.0424 -0.69
107.0502 C7H7O- 1 107.0502 0.01
108.0215 C6H4O2- 1 108.0217 -1.74
117.0709 C9H9- 1 117.071 -0.2
121.0295 C7H5O2- 1 121.0295 0.14
134.0371 C8H6O2- 1 134.0373 -2
135.0816 C9H11O- 1 135.0815 0.16
137.0242 C7H5O3- 1 137.0244 -1.88
137.0604 C8H9O2- 1 137.0608 -3.16
179.0714 C10H11O3- 1 179.0714 0.07
363.2451 C24H31N2O- 1 363.2442 2.43
379.2393 C24H31N2O2- 1 379.2391 0.55
407.2704 C26H35N2O2- 1 407.2704 0.07
423.2291 C25H31N2O4- 1 423.2289 0.45
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
91.0553 332130.2 9
92.0267 211934.1 5
93.0346 95745.3 2
105.0346 36314.4 1
106.0423 1155647 32
107.0502 5704773 159
108.0215 60496.9 1
117.0709 36798.3 1
121.0295 888515.5 24
134.0371 62712.2 1
135.0816 35705208 999
137.0242 41415.9 1
137.0604 65060.8 1
179.0714 1773363.4 49
363.2451 46117.8 1
379.2393 22162314 620
407.2704 1222934.5 34
423.2291 127381.8 3
//
