ACCESSION: MSBNK-Waters-WA001750
RECORD_TITLE: Amoxicillin; LC-ESI-Q; MS; POS; 45 V, 75 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$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)
CH$LINK: CAS 61336-70-7
CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-UHFFFAOYSA-N

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 45 V, 75 V

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

PK$SPLASH: splash10-03di-0910000000-0b7aec08ab195af95963
PK$ANNOTATION: m/z type
  404 [M+K]+
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  101 8 8
  105 12 12
  106 24 24
  107 55 55
  109 12 12
  110 47 47
  114 999 999
  115 31 31
  116 47 47
  119 27 27
  120 31 31
  121 8 8
  122 86 86
  126 16 16
  128 20 20
  129 8 8
  130 8 8
  132 8 8
  133 16 16
  134 129 129
  135 8 8
  137 153 153
  138 24 24
  139 55 55
  142 16 16
  143 16 16
  146 12 12
  147 12 12
  150 8 8
  151 12 12
  155 8 8
  157 8 8
  160 82 82
  161 12 12
  162 71 71
  163 39 39
  165 102 102
  166 8 8
  167 8 8
  172 12 12
  174 24 24
  178 39 39
  179 8 8
  180 39 39
  182 12 12
  183 12 12
  189 24 24
  190 27 27
  193 35 35
  194 12 12
  206 27 27
  208 110 110
  209 20 20
  210 8 8
  211 90 90
  212 12 12
  216 20 20
  230 8 8
  234 24 24
  247 12 12
  256 8 8
  275 8 8
  305 16 16
  321 20 20
  349 71 71
  350 16 16
  366 59 59
  388 24 24
  389 16 16
  404 176 176
  405 31 31
  406 27 27
//