ACCESSION: MSBNK-Keio_Univ-KO001621
RECORD_TITLE: Piperacillin; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-0096000000-b0dafe2b22b2f860c497
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  113.200 108911.0 5
  141.000 688119.5 34
  172.900 74257.5 4
  175.100 34653.5 2
  187.500 138614.0 7
  188.500 108911.0 5
  189.900 89109.0 4
  229.500 39604.0 2
  233.200 20405961.0 999
  237.300 34653.5 2
  239.000 440594.5 22
  239.500 74257.5 4
  247.100 14851.5 1
  252.900 39604.0 2
  270.300 628713.5 31
  287.300 247525.0 12
  312.000 79208.0 4
  313.300 59406.0 3
  330.400 14544569.0 712
  352.400 247525.0 12
  374.100 227723.0 11
  375.300 371287.5 18
  384.200 19802.0 1
  427.300 74257.5 4
  438.900 29703.0 1
  471.500 123762.5 6
  472.500 113861.5 6
  485.300 19802.0 1
  516.400 386139.0 19
  661.100 39604.0 2
//