ACCESSION: MSBNK-BAFG-CSL2311094807
RECORD_TITLE: Ampicillin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-0a6u-8900000000-88db5b926cab9e3aa2e6
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.045 1.2 28
  58.9984 1.8 42
  65.0432 2.1 49
  68.0178 1.4 33
  68.0517 0.8 18
  70.0687 3 70
  74.0114 0.8 18
  77.0417 9.7 229
  78.0496 0.4 9
  79.0573 23.7 559
  82.0671 0.5 11
  86.0076 5.4 127
  86.027 0.5 11
  87.0284 4.4 103
  89.0391 1.9 44
  90.0484 4.6 108
  91.0562 25.9 611
  94.0665 0.8 18
  96.0458 0.8 18
  101.0388 0.5 11
  103.0551 3.1 73
  104.0492 0.5 11
  104.0631 0.5 11
  106.0658 42.3 999
  114.0001 2.5 59
  114.0371 5.9 139
  115.0563 0.8 18
  116.0511 0.7 16
  117.0575 9 212
  118.0438 1 23
  118.0651 9.1 214
  119.0724 0.8 18
  120.0827 0.7 16
  121.0105 8 188
  121.0356 0.5 11
  128.0498 2 47
  130.0655 3.7 87
  131.0498 0.5 11
  135.0274 0.8 18
  137.0398 0.4 9
  137.0719 0.5 11
  146.0615 0.6 14
  147.0258 1.2 28
  173.029 0.8 18
//