ACCESSION: MSBNK-Waters-WA001752
RECORD_TITLE: Amoxicillin; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Amoxicillin trihydrate
CH$NAME: Amoxicillin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₉N₃O₅S
CH$EXACT_MASS: 365.10454
CH$SMILES: Oc(c3)ccc(c3)C(N)C(=O)NC(C(=O)1)C(S2)N1C(C(O)=O)C(C)(C)2
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$LINK: PUBCHEM CID:33613
CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N
CH$LINK: COMPTOX DTXSID3037044

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 2.670 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-014i-0409100000-3994cd2dc13434403f3e
PK$ANNOTATION: m/z type
  404 [M+K]+
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  100 20 20
  101 16 16
  102 12 12
  104 31 31
  106 12 12
  109 8 8
  111 24 24
  113 47 47
  117 78 78
  119 12 12
  122 55 55
  124 8 8
  126 12 12
  128 24 24
  129 16 16
  133 24 24
  135 16 16
  143 24 24
  145 12 12
  148 8 8
  152 27 27
  158 20 20
  160 153 153
  162 63 63
  167 16 16
  173 8 8
  174 8 8
  175 8 8
  178 8 8
  179 12 12
  181 20 20
  183 55 55
  190 51 51
  195 67 67
  196 8 8
  202 16 16
  207 24 24
  208 47 47
  211 8 8
  214 8 8
  225 16 16
  235 27 27
  238 8 8
  252 8 8
  282 12 12
  283 12 12
  305 8 8
  306 20 20
  307 8 8
  315 12 12
  321 12 12
  332 8 8
  340 16 16
  341 27 27
  349 525 525
  350 102 102
  351 24 24
  366 999 999
  367 165 165
  368 39 39
  370 16 16
  384 20 20
  388 20 20
  389 8 8
  404 227 227
  405 31 31
  406 55 55
  407 12 12
  412 16 16
//