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MassBank Record: MSBNK-Keio_Univ-KO001622

Piperacillin; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Keio_Univ-KO001622
RECORD_TITLE: Piperacillin; 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 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 30 V

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

PK$SPLASH: splash10-001i-0191000000-59dd52b81e08a7665c9f
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  42.000 39604.0 2
  72.200 168317.0 8
  84.400 44554.5 2
  113.100 74257.5 3
  114.400 29703.0 1
  130.200 39604.0 2
  131.900 54455.5 3
  140.800 490099.5 23
  150.800 9901.0 1
  163.300 39604.0 2
  164.600 19802.0 1
  170.800 44554.5 2
  171.600 14851.5 1
  173.100 450495.5 21
  174.900 108911.0 5
  176.500 34653.5 2
  187.200 153465.5 7
  189.500 212871.5 10
  190.000 1267328.0 59
  193.400 84158.5 4
  197.400 54455.5 3
  227.500 34653.5 2
  229.000 44554.5 2
  233.100 21455467.0 999
  237.000 79208.0 4
  238.400 103960.5 5
  239.000 445545.0 21
  240.500 14851.5 1
  252.200 69307.0 3
  253.200 49505.0 2
  256.100 54455.5 3
  257.100 19802.0 1
  259.500 59406.0 3
  264.000 24752.5 1
  266.000 19802.0 1
  270.500 1000001.0 47
  287.400 910892.0 42
  302.300 9901.0 1
  310.500 49505.0 2
  312.000 9901.0 1
  330.500 3514855.0 164
  406.500 79208.0 4
  427.400 54455.5 3
  471.400 24752.5 1
  516.300 34653.5 2
//

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