MassBank Record: MSBNK-Waters-WA001751
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
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//