ACCESSION: MSBNK-Eawag-EQ334955
RECORD_TITLE: Repaglinide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-0a4i-1900000000-260b7a020f508fe8ac01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0397 C5H5- 1 65.0397 0.4
67.019 C4H3O- 1 67.0189 0.77
79.0554 C6H7- 1 79.0553 0.33
82.0061 C4H2O2- 1 82.006 0.39
91.0554 C7H7- 1 91.0553 0.4
92.0268 C6H4O- 1 92.0268 0.4
93.0345 C6H5O- 1 93.0346 -0.41
95.0139 C5H3O2- 1 95.0139 0.07
95.0502 C6H7O- 1 95.0502 -0.09
106.0424 C7H6O- 1 106.0424 0.25
107.0503 C7H7O- 1 107.0502 0.11
108.0216 C6H4O2- 1 108.0217 -0.26
109.0294 C6H5O2- 1 109.0295 -0.58
117.0708 C9H9- 1 117.071 -1.23
120.0216 C7H4O2- 1 120.0217 -0.4
120.058 C8H8O- 1 120.0581 -0.45
121.0295 C7H5O2- 1 121.0295 0.31
123.0089 C6H3O3- 1 123.0088 1.16
132.0217 C8H4O2- 1 132.0217 0.24
133.0658 C9H9O- 1 133.0659 -0.74
135.0816 C9H11O- 1 135.0815 0.38
136.0165 C7H4O3- 1 136.0166 -0.53
137.0243 C7H5O3- 1 137.0244 -0.49
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.0397 974689.6 79
67.019 77582.8 6
79.0554 799400.6 65
82.0061 123194.6 10
91.0554 181862.1 14
92.0268 1569074.1 128
93.0345 72623.1 5
95.0139 210221.5 17
95.0502 31217.2 2
106.0424 7293663.5 595
107.0503 12235201 999
108.0216 520256.2 42
109.0294 134653.6 10
117.0708 42365.9 3
120.0216 134215.6 10
120.058 28517.9 2
121.0295 7332712.5 598
123.0089 36740.1 2
132.0217 27862.5 2
133.0658 12628.5 1
135.0816 321177.2 26
136.0165 142880.6 11
137.0243 452302.1 36
//
