ACCESSION: MSBNK-Eawag-EQ334954
RECORD_TITLE: Repaglinide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 9.9 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$SPLASH: splash10-0a4i-0900000000-0dc10c116ab57b7ce134
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0397 C5H5- 1 65.0397 0.56
67.019 C4H3O- 1 67.0189 0.92
79.0554 C6H7- 1 79.0553 0.58
82.0061 C4H2O2- 1 82.006 0.51
91.0554 C7H7- 1 91.0553 0.29
92.0268 C6H4O- 1 92.0268 0.4
93.0345 C6H5O- 1 93.0346 -1.27
95.0139 C5H3O2- 1 95.0139 0.29
106.0425 C7H6O- 1 106.0424 0.44
107.0502 C7H7O- 1 107.0502 0.01
108.0216 C6H4O2- 1 108.0217 -0.26
109.0295 C6H5O2- 1 109.0295 -0.03
117.071 C9H9- 1 117.071 -0.03
119.0503 C8H7O- 1 119.0502 0.52
120.0217 C7H4O2- 1 120.0217 0.6
120.0582 C8H8O- 1 120.0581 0.97
121.0296 C7H5O2- 1 121.0295 0.39
123.0087 C6H3O3- 1 123.0088 -0.55
133.0658 C9H9O- 1 133.0659 -0.59
135.0816 C9H11O- 1 135.0815 0.53
136.0165 C7H4O3- 1 136.0166 -0.53
137.0243 C7H5O3- 1 137.0244 -0.49
179.0714 C10H11O3- 1 179.0714 -0.04
379.2386 C24H31N2O2- 1 379.2391 -1.22
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0397 452274.1 22
67.019 52900.3 2
79.0554 356740.4 17
82.0061 96565.5 4
91.0554 454886.3 22
92.0268 1605447 79
93.0345 85011.3 4
95.0139 174920.3 8
106.0425 7767979.5 382
107.0502 20285526 999
108.0216 526955.4 25
109.0295 161640.6 7
117.071 87758.9 4
119.0503 32690.2 1
120.0217 103585.7 5
120.0582 41069.8 2
121.0296 7586931.5 373
123.0087 31109.3 1
133.0658 57336.4 2
135.0816 2558189.8 125
136.0165 132614.6 6
137.0243 427439.9 21
179.0714 123575.1 6
379.2386 34427.3 1
//
