ACCESSION: MSBNK-Keio_Univ-KO002373
RECORD_TITLE: Ampicillin; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0udi-1349000000-51be76a1d965184221c8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  82.000 24752.5 11
  90.100 529703.5 238
  110.500 24752.5 11
  117.900 69307.0 31
  133.400 222772.5 100
  134.000 148515.0 67
  134.900 34653.5 16
  163.100 495050.0 222
  165.900 9901.0 4
  171.200 292079.5 131
  180.100 44554.5 20
  202.500 49505.0 22
  217.100 79208.0 36
  218.100 69307.0 31
  223.000 19802.0 9
  224.700 24752.5 11
  234.400 74257.5 33
  235.300 118812.0 53
  243.600 212871.5 96
  244.400 34653.5 16
  252.500 267327.0 120
  260.300 128713.0 58
  261.500 94059.5 42
  269.300 24752.5 11
  274.700 19802.0 9
  277.400 14851.5 7
  278.200 74257.5 33
  289.900 64356.5 29
  292.400 44554.5 20
  300.700 49505.0 22
  301.500 356436.0 160
  308.100 301980.5 136
  333.500 108911.0 49
  350.500 2222774.5 999
//