ACCESSION: MSBNK-Keio_Univ-KO002377
RECORD_TITLE: Ampicillin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00di-9100000000-147bdc3aaa0be3d0b419
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.100 118812.0 500
  71.000 54455.5 229
  72.100 237624.0 999
  73.700 14851.5 62
  81.400 19802.0 83
  82.200 99010.0 416
  86.500 29703.0 125
  89.900 143564.5 604
  116.500 29703.0 125
  124.500 19802.0 83
  127.900 34653.5 146
//