ACCESSION: MSBNK-Keio_Univ-KO001620
RECORD_TITLE: Piperacillin; 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 P039

CH$NAME: Piperacillin
CH$NAME: Pipracil
CH$NAME: Piperacillin sodium
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₇N₅O₇S
CH$EXACT_MASS: 517.16312
CH$SMILES: CCN(C4)C(=O)C(=O)N(C4)C(=O)NC(c(c3)cccc3)C(=O)NC(C(=O)1)C(S2)N1C(C(O)=O)C(C)(C)2
CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
CH$LINK: CAS 59703-84-3
CH$LINK: KEGG C07361
CH$LINK: NIKKAJI J18.443H
CH$LINK: PUBCHEM SID:9565
CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N
CH$LINK: COMPTOX DTXSID2023482

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 516
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0013090000-813104cd60a9ea3a3859
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  141.000 138614.0 7
  141.500 54455.5 3
  186.900 128713.0 6
  187.900 54455.5 3
  233.000 2361388.5 118
  238.900 683169.0 34
  312.500 34653.5 2
  313.300 64356.5 3
  330.500 5074262.5 255
  374.400 361386.5 18
  375.400 1915843.5 96
  415.200 19802.0 1
  427.500 19802.0 1
  445.300 801981.0 40
  456.500 59406.0 3
  471.400 64356.5 3
  472.500 668317.5 34
  516.600 19915861.5 999
  749.700 19802.0 1
  891.400 24752.5 1
//