ACCESSION: MSBNK-BAFG-CSL2311096290
RECORD_TITLE: Amoxicillin; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.09
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$NAME: Amoxicillin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₉N₃O₅S
CH$EXACT_MASS: 365.1045
CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C
CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
CH$LINK: CAS 26787-78-0
CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4.706 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 366.1118
MS$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$SPLASH: splash10-03di-0910000000-d95f1944df90e874e7d1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  70.0691 1.3 52
  86.0074 0.5 20
  96.0469 0.5 20
  114.0009 24.8 999
  114.0355 1.1 44
  122.0588 0.4 16
  134.0594 4.9 197
  137.0053 1.2 48
  137.07 0.4 16
  160.0424 3.4 136
  162.0559 1.2 48
  163.0189 0.7 28
  165.0675 1.8 72
  178.0293 0.7 28
  180.0484 2.3 92
  190.0492 1.7 68
  193.0598 1.7 68
  208.0421 2.2 88
  211.0693 2.8 112
  234.0215 2 80
  275.085 1.3 52
  277.0989 0.4 16
  303.0831 0.8 32
  305.0951 0.6 24
  321.0882 1.7 68
  349.0852 0.4 16
//