ACCESSION: MSBNK-Keio_Univ-KO001624
RECORD_TITLE: Piperacillin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00ec-7940000000-d2ff9e1e0c9df03f7bd7
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  33.400 54455.5 45
  42.100 569307.5 467
  71.900 1217823.0 999
  73.800 49505.0 41
  84.200 69307.0 57
  96.000 19802.0 16
  99.900 475248.0 390
  103.800 396040.0 325
  113.300 217822.0 179
  116.900 14851.5 12
  121.000 14851.5 12
  128.100 94059.5 77
  129.800 94059.5 77
  131.200 79208.0 65
  137.800 19802.0 16
  141.000 272277.5 223
  141.600 34653.5 28
  143.400 39604.0 32
  146.800 14851.5 12
  155.400 24752.5 20
  160.000 54455.5 45
  163.100 108911.0 89
  171.400 143564.5 118
  171.800 14851.5 12
  173.300 321782.5 264
  174.100 69307.0 57
  174.800 138614.0 114
  177.500 14851.5 12
  180.200 29703.0 24
  187.400 123762.5 102
  188.400 59406.0 49
  190.000 391089.5 321
  195.800 44554.5 37
  199.200 99010.0 81
  227.500 19802.0 16
  233.200 975248.5 800
  238.000 123762.5 102
  239.300 148515.0 122
  242.100 29703.0 24
  270.400 44554.5 37
//