ACCESSION: MSBNK-BAFG-CSL2311107245
RECORD_TITLE: Repaglinide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00lu-1900000000-3ccbbc6b61cd83b1cd1e
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  44.0571 9 22
  55.0586 4.5 11
  65.0427 18.5 46
  77.0417 34.5 86
  79.0564 12.9 32
  86.0983 15.3 38
  89.0404 8.5 21
  90.0481 14.5 36
  91.0564 152 382
  103.0544 17.5 44
  104.0498 6.9 17
  105.0335 17.6 44
  105.0699 13.5 33
  106.0656 63.6 160
  115.0543 19.9 50
  116.0575 5.4 13
  117.0584 182.8 460
  118.0655 166.7 419
  120.0809 21.1 53
  127.0535 6.5 16
  128.0535 13.8 34
  129.0692 8.1 20
  130.0658 396.8 999
  131.0732 110.7 278
  132.0808 60.1 151
  143.0729 40.9 102
  144.0812 250.3 630
  145.0882 18.6 46
  146.0965 62.3 156
  156.0808 7.2 18
  157.0882 10 25
  158.0968 120.5 303
  159.104 14 35
  160.1129 7.6 19
  162.1278 7.5 18
  170.0964 9.4 23
  171.1041 4.6 11
  172.1127 190.8 480
  174.1284 27.3 68
  184.1114 4.7 11
  186.1281 31.1 78
  230.1901 4.2 10
//