ACCESSION: MSBNK-Waters-WA001751
RECORD_TITLE: Amoxicillin; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-08fs-0957200000-02b1f70a3e38003bff72
PK$ANNOTATION: m/z type
  404 [M+K]+
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  100 8 8
  102 78 78
  106 12 12
  107 16 16
  110 12 12
  114 787 787
  115 12 12
  116 110 110
  117 35 35
  118 20 20
  120 8 8
  121 27 27
  122 137 137
  124 12 12
  125 8 8
  128 35 35
  129 12 12
  130 35 35
  133 59 59
  134 168 168
  135 16 16
  136 8 8
  141 24 24
  142 31 31
  143 27 27
  145 12 12
  151 20 20
  152 24 24
  158 8 8
  160 329 329
  162 118 118
  163 39 39
  166 8 8
  167 24 24
  174 31 31
  175 20 20
  180 43 43
  182 12 12
  183 24 24
  187 16 16
  190 43 43
  191 12 12
  193 8 8
  195 8 8
  196 24 24
  198 8 8
  201 12 12
  203 20 20
  206 8 8
  208 811 811
  209 63 63
  210 78 78
  211 212 212
  212 27 27
  214 12 12
  215 8 8
  216 39 39
  217 8 8
  220 8 8
  221 8 8
  222 8 8
  225 12 12
  228 27 27
  232 8 8
  234 43 43
  235 16 16
  243 8 8
  244 20 20
  245 8 8
  248 8 8
  249 8 8
  252 12 12
  253 12 12
  255 43 43
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  266 20 20
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  385 8 8
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  389 8 8
  390 16 16
  404 462 462
  405 78 78
  406 67 67
  407 12 12
  408 8 8
  413 8 8
//