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MassBank Record: MSBNK-Eawag-EQ334955

Repaglinide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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