ACCESSION: MSBNK-BAFG-CSL2311107239
RECORD_TITLE: Repaglinide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0089-0940000000-585db26f6acbc21b2d5f
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  86.0989 161 157
  91.0556 23.2 22
  106.0654 64.2 62
  117.0572 23.2 22
  118.0654 127 124
  120.0805 28.9 28
  130.065 63.4 61
  131.0728 51.7 50
  132.0807 76.9 75
  144.0811 70.8 69
  145.0883 26.8 26
  146.0971 318.1 311
  158.0968 59.4 58
  159.1044 42.4 41
  160.1124 31.7 30
  162.1283 165.3 161
  172.1128 205.5 200
  173.1197 30 29
  174.1281 706 690
  179.0703 19.5 19
  186.1278 40.9 39
  188.1428 15.9 15
  202.1597 35.3 34
  230.1904 1021.7 999
//