ACCESSION: MSBNK-Keio_Univ-KO002375
RECORD_TITLE: Ampicillin; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0006-9600000000-0f235a2c675944bd7f8a
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  70.300 14851.5 10
  72.000 163366.5 113
  82.400 19802.0 14
  85.000 29703.0 20
  89.000 24752.5 17
  90.000 1450496.5 999
  95.100 44554.5 31
  98.700 24752.5 17
  116.200 89109.0 61
  117.100 89109.0 61
  127.100 232673.5 160
  128.300 74257.5 51
  129.000 24752.5 17
  134.100 59406.0 41
  134.500 19802.0 14
  145.300 108911.0 75
  163.300 430693.5 297
  171.100 29703.0 20
  176.500 39604.0 27
  180.500 24752.5 17
  203.100 24752.5 17
  218.300 14851.5 10
  225.800 44554.5 31
  263.300 59406.0 41
  426.700 34653.5 24
//