ACCESSION: MSBNK-BAFG-CSL2311107250
RECORD_TITLE: Repaglinide; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Repaglinide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₇H₃₆N₂O₄
CH$EXACT_MASS: 452.2675
CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O
CH$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)/t23-/m0/s1
CH$LINK: CAS 135062-02-1
CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.348 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 453.2748
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00e9-0910000000-125e9e775f1866464bd1
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  44.0575 9.5 17
  69.073 9 17
  77.0411 6.5 12
  86.0983 75.4 142
  91.0553 50.2 94
  105.0329 12.2 23
  105.0692 8.6 16
  106.0652 81 153
  117.0572 54.8 103
  118.0648 188.9 356
  120.0802 36.6 69
  129.0684 6.3 11
  130.0646 127.6 241
  131.0723 96.1 181
  132.08 101 190
  133.0876 6.2 11
  143.0711 6.3 11
  144.0804 133.8 252
  145.088 37.6 71
  146.0961 395.5 747
  158.0959 101.7 192
  159.1034 51.4 97
  160.1115 29.4 55
  162.1272 82 154
  172.1118 330.5 624
  173.1194 25.8 48
  174.1272 528.7 999
  179.0692 10.7 20
  186.1272 57 107
  188.1428 11.7 22
  202.1579 18.7 35
  230.1896 423.4 800
//