ACCESSION: MSBNK-Eawag-EQ334956
RECORD_TITLE: Repaglinide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-2900000000-1aad895b3fe9f1f0328a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0397 C5H5- 1 65.0397 0.56
67.019 C4H3O- 1 67.0189 0.62
68.9982 C3HO2- 1 68.9982 0.25
79.0554 C6H7- 1 79.0553 0.46
80.0268 C5H4O- 1 80.0268 -0.04
82.0061 C4H2O2- 1 82.006 0.51
91.019 C6H3O- 1 91.0189 0.35
91.0553 C7H7- 1 91.0553 0.18
92.0268 C6H4O- 1 92.0268 0.4
93.0345 C6H5O- 1 93.0346 -1.16
95.0139 C5H3O2- 1 95.0139 0.18
95.0501 C6H7O- 1 95.0502 -1.14
106.0424 C7H6O- 1 106.0424 0.25
107.0503 C7H7O- 1 107.0502 0.29
108.0217 C6H4O2- 1 108.0217 -0.17
109.0294 C6H5O2- 1 109.0295 -0.67
120.0217 C7H4O2- 1 120.0217 0.27
121.0296 C7H5O2- 1 121.0295 0.47
123.0088 C6H3O3- 1 123.0088 0.43
132.0216 C8H4O2- 1 132.0217 -0.67
135.0818 C9H11O- 1 135.0815 1.86
136.0165 C7H4O3- 1 136.0166 -0.46
137.0244 C7H5O3- 1 137.0244 -0.2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.0397 1621606.1 256
67.019 175204.2 27
68.9982 6481.1 1
79.0554 1062927.4 168
80.0268 8152.6 1
82.0061 81995.4 12
91.019 9598.8 1
91.0553 56439 8
92.0268 1239747 196
93.0345 54224.6 8
95.0139 161291.3 25
95.0501 55790.4 8
106.0424 5498029.5 870
107.0503 6311306.5 999
108.0217 476075.1 75
109.0294 108951.4 17
120.0217 95356 15
121.0296 5845241 925
123.0088 26616.9 4
132.0216 10019.7 1
135.0818 37533.1 5
136.0165 130670.9 20
137.0244 364600.4 57
//
