ACCESSION: MSBNK-Eawag-EQ334953
RECORD_TITLE: Repaglinide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 9.9 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$SPLASH: splash10-0a4r-0900000000-3b7eaf10b6f15cee8dca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0397 C5H5- 1 65.0397 0.25
79.0554 C6H7- 1 79.0553 0.33
82.0059 C4H2O2- 1 82.006 -1.07
83.0504 C5H7O- 1 83.0502 1.58
91.0554 C7H7- 1 91.0553 0.4
92.0268 C6H4O- 1 92.0268 0.18
93.0346 C6H5O- 1 93.0346 -0.3
95.0139 C5H3O2- 1 95.0139 1.02
106.0425 C7H6O- 1 106.0424 0.44
107.0503 C7H7O- 1 107.0502 0.11
108.0216 C6H4O2- 1 108.0217 -0.35
109.0294 C6H5O2- 1 109.0295 -0.49
111.0454 C6H7O2- 1 111.0452 2.22
117.0709 C9H9- 1 117.071 -0.72
119.0503 C8H7O- 1 119.0502 0.1
120.0214 C7H4O2- 1 120.0217 -2.15
121.0296 C7H5O2- 1 121.0295 0.47
133.066 C9H9O- 1 133.0659 0.76
134.0373 C8H6O2- 1 134.0373 -0.13
135.0816 C9H11O- 1 135.0815 0.38
136.0163 C7H4O3- 1 136.0166 -2.15
137.0243 C7H5O3- 1 137.0244 -1
137.0607 C8H9O2- 1 137.0608 -1.12
150.0324 C8H6O3- 1 150.0322 1.32
161.0609 C10H9O2- 1 161.0608 0.79
179.0714 C10H11O3- 1 179.0714 -0.04
379.2393 C24H31N2O2- 1 379.2391 0.39
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0397 95332.7 4
79.0554 75338.6 3
82.0059 57943.6 2
83.0504 32591.3 1
91.0554 395600.9 19
92.0268 913301.1 45
93.0346 308735.8 15
95.0139 100861.1 5
106.0425 4858741 244
107.0503 19842634 999
108.0216 296728 14
109.0294 132398.8 6
111.0454 24339.9 1
117.0709 91928.5 4
119.0503 32938.5 1
120.0214 57836.4 2
121.0296 4207570.5 211
133.066 45762.3 2
134.0373 27129 1
135.0816 12964771 652
136.0163 67603.5 3
137.0243 228335.7 11
137.0607 26450.9 1
150.0324 29008 1
161.0609 25147.8 1
179.0714 640561.1 32
379.2393 3987241.8 200
//
