ACCESSION: MSBNK-BAFG-CSL2311094801
RECORD_TITLE: Ampicillin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-056u-9500000000-37176e6ce2f86162a1e6
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.0259 0.6 29
  51.0282 0.6 29
  53.0425 0.5 24
  58.9993 1.7 84
  65.0435 4.4 217
  68.0197 0.8 39
  70.0679 1.9 93
  74.0103 0.5 24
  77.0412 13.8 682
  78.0478 0.6 29
  79.0568 19.8 979
  86.0069 3 148
  87.0281 1.8 89
  89.04 4.2 207
  90.0477 4.9 242
  91.0559 20.2 999
  101.0399 0.7 34
  102.0464 0.4 19
  103.0549 2.3 113
  104.0601 0.5 24
  106.0652 19.4 959
  114.0012 0.8 39
  114.0363 2 98
  115.0548 0.8 39
  116.0522 0.4 19
  117.0571 7.4 365
  118.0637 2.3 113
  121.0107 5 247
  128.0512 0.8 39
  130.0645 1.8 89
  147.0239 0.6 29
  173.0273 0.6 29
//