ACCESSION: MSBNK-BAFG-CSL2311107243
RECORD_TITLE: Repaglinide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00e9-0900000000-4ad5cbd4a3a8706bd447
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  44.0577 11.8 36
  55.0592 4.8 14
  65.0419 6 18
  67.0578 3.4 10
  69.0735 7.2 22
  77.0415 12.2 37
  79.0566 6.3 19
  86.0986 39.9 122
  89.0402 3.4 10
  91.0562 83.5 257
  103.0545 6.1 18
  104.0517 4.9 15
  105.0338 20.2 62
  105.0696 8.4 25
  106.0658 81.6 251
  115.0542 6.4 19
  117.0579 93.9 289
  118.0656 258.4 796
  119.0723 4.5 13
  120.0809 36.4 112
  123.044 4.2 12
  129.0689 7.2 22
  130.0657 195 600
  131.0734 127.9 394
  132.0812 100.4 309
  133.0895 5.5 16
  143.0726 14 43
  144.0813 185.7 572
  145.0886 37 114
  146.0969 240.7 741
  156.0814 3.8 11
  157.0898 6.6 20
  158.0973 122.5 377
  159.1044 44.8 138
  160.1125 21.9 67
  162.1281 34.5 106
  170.0963 5.9 18
  172.1129 324.2 999
  173.1199 12.2 37
  174.1287 228 702
  184.1115 5.2 16
  186.1283 55.4 170
  188.1438 6.6 20
  202.1591 7.6 23
  230.1912 103.2 318
//