ACCESSION: MSBNK-BAFG-CSL2311094802
RECORD_TITLE: Ampicillin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-05r3-9600000000-08b8abdd1f1927526f9b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.031 0.4 13
  53.0453 1.1 36
  59.0008 1.7 56
  65.0413 4.3 144
  68.0162 1.2 40
  68.0516 0.8 26
  70.0677 2.3 77
  74.0094 0.5 16
  77.041 13.2 442
  78.0464 0.5 16
  79.0565 24.3 814
  86.0066 4.7 157
  86.0239 0.5 16
  87.0276 3 100
  89.039 3.5 117
  90.0471 5.4 181
  91.0553 24.1 807
  101.0386 0.8 26
  102.0467 0.6 20
  103.0532 3.2 107
  104.0512 0.5 16
  106.0651 29.8 999
  114.0013 1.6 53
  114.0361 3.9 130
  115.052 1 33
  116.0568 0.9 30
  117.057 9.1 305
  118.0374 0.5 16
  118.0638 6.1 204
  120.0823 0.7 23
  121.0096 6.1 204
  128.0483 1.5 50
  130.0636 2.4 80
  135.0242 0.4 13
  147.0251 0.9 30
  173.0266 0.7 23
//