ACCESSION: MSBNK-BAFG-CSL2311107236
RECORD_TITLE: Repaglinide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00sl-0900000000-905751b183a9e6a64e3e
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  44.0587 11.4 35
  55.0595 4.8 15
  65.0424 10.3 32
  67.0574 4.7 14
  69.074 5.7 17
  77.0413 22.5 70
  79.0566 9.6 30
  86.098 23.2 73
  89.0393 5.3 16
  90.0472 7.6 23
  91.0561 120 378
  103.054 9.4 29
  104.0499 6.7 21
  105.0333 21.3 67
  105.0697 12.1 38
  106.0655 79.4 250
  115.0538 13.3 41
  117.0577 137.5 433
  118.0654 220.2 694
  119.073 4.3 13
  120.0807 29.1 91
  123.0437 3.6 11
  127.0535 3.9 12
  128.0604 4.4 13
  129.0696 9.2 29
  130.0656 316.8 999
  131.0731 131.8 415
  132.0806 84.1 265
  133.0878 3.9 12
  143.0724 24.4 76
  144.0809 229.9 724
  145.0879 30.1 94
  146.0964 134.8 425
  156.0816 5.3 16
  157.089 9.1 28
  158.0971 132.6 418
  159.104 27.9 87
  160.1123 12.4 39
  162.1274 14.5 45
  170.0949 7.5 23
  171.1043 3.7 11
  172.1128 287.2 905
  173.1199 6.3 19
  174.128 82.8 261
  184.1123 6.5 20
  186.1281 46.5 146
  230.1902 21.7 68
//