ACCESSION: MSBNK-Keio_Univ-KO002376
RECORD_TITLE: Ampicillin; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-006x-9300000000-766d3a6fea596a3f18a8
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  39.100 19802.0 26
  69.100 44554.5 58
  70.300 84158.5 110
  72.200 316832.0 412
  82.100 69307.0 90
  83.800 29703.0 39
  85.300 29703.0 39
  90.300 767327.5 999
  99.200 59406.0 77
  100.500 19802.0 26
  111.000 44554.5 58
  116.400 44554.5 58
  117.300 34653.5 45
  127.200 153465.5 200
  128.300 207921.0 271
  163.100 94059.5 122
  176.000 14851.5 19
  224.600 29703.0 39
  228.600 14851.5 19
  263.300 64356.5 84
//