ACCESSION: MSBNK-BAFG-CSL2311094806
RECORD_TITLE: Ampicillin; LC-ESI-QTOF; MS2; 70 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$NAME: Ampicillin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₉N₃O₄S
CH$EXACT_MASS: 349.1096
CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
CH$LINK: CAS 69-53-4
CH$LINK: INCHIKEY AVKUERGKIZMTKX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 5.367 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169
MS$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$SPLASH: splash10-0a6r-6900000000-3c1a17dd5d0dbd73e337
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.0437 1 16
  59.001 2 33
  65.0431 1 16
  68.0163 1.8 30
  68.0523 0.6 10
  70.0676 4.1 69
  74.009 1.2 20
  77.0401 6 101
  79.0567 29.3 496
  82.0692 0.6 10
  86.0077 5.9 100
  87.0274 5.1 86
  89.0394 1.2 20
  90.0473 2.7 45
  91.0554 25 424
  94.0663 1.1 18
  96.0451 1.6 27
  103.0531 4.4 74
  106.0654 58.9 999
  114 5 84
  114.0368 13 220
  115.0525 1.3 22
  116.0495 0.8 13
  117.0565 7.4 125
  118.0422 2.1 35
  118.0648 14.2 240
  119.0485 0.8 13
  121.0102 8.4 142
  128.0492 3.1 52
  130.0648 3.9 66
  131.0746 0.7 11
  135.0277 0.7 11
  137.0404 0.9 15
  137.0698 0.8 13
  142.033 0.6 10
  146.0595 1.6 27
  147.0254 2.2 37
  160.0425 1.3 22
  173.0269 1.6 27
//