ACCESSION: MSBNK-Keio_Univ-KO002374
RECORD_TITLE: Ampicillin; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A197

CH$NAME: Ampicillin
CH$NAME: Anhydrous ampicillin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₉N₃O₄S
CH$EXACT_MASS: 349.10963
CH$SMILES: c(c3)ccc(c3)C(N)C(=O)NC(C(=O)1)C(S2)N1C(C(O)=O)C(C)(C)2
CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
CH$LINK: CAS 69-53-4
CH$LINK: KEGG C06574
CH$LINK: NIKKAJI J4.515B
CH$LINK: PUBCHEM SID:8803
CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N
CH$LINK: COMPTOX DTXSID4022602

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 350
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9810000000-75530784e97a116633e5
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  72.200 69307.0 39
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  90.100 1762378.0 999
  102.500 24752.5 14
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  116.200 69307.0 39
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  133.000 128713.0 73
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  163.300 752476.0 427
  170.900 153465.5 87
  176.100 69307.0 39
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  185.600 9901.0 6
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  200.400 24752.5 14
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  227.000 34653.5 20
  242.800 54455.5 31
  244.300 19802.0 11
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//