ACCESSION: MSBNK-BAFG-CSL2311107247
RECORD_TITLE: Repaglinide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00lu-1900000000-497689c7d1ca0a728bb7
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  44.0581 8.8 19
  65.0429 25.8 57
  77.0415 51.2 114
  79.0563 14.2 31
  86.0979 11.6 25
  89.0403 14.3 31
  90.0478 26.2 58
  91.0564 186.4 416
  93.0579 6.6 14
  103.0542 31.1 69
  104.0498 9.8 21
  105.0338 18.9 42
  105.0695 10.9 24
  106.0653 52.3 116
  115.0543 31.3 69
  116.0564 9.1 20
  117.0581 207.9 464
  118.0654 137.8 307
  120.0807 13 29
  127.0532 10.1 22
  128.0515 21.2 47
  129.0691 8.6 19
  130.0654 447.6 999
  131.073 95.2 212
  132.0806 42.3 94
  142.0644 7.3 16
  143.0728 54.3 121
  144.0809 255.8 570
  145.088 14.2 31
  146.0963 30.1 67
  156.0807 11.3 25
  157.0883 12.1 27
  158.0963 105.7 235
  159.1041 7.7 17
  170.0974 11.5 25
  171.1048 5.7 12
  172.1124 130.7 291
  174.1274 9.2 20
  186.1277 19.4 43
//