MassBank Record: MSJ00279

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Pentoxazone; ESI-QTOF; MS; NEGATIVE

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

ACCESSION: MSJ00279
RECORD_TITLE: Pentoxazone; ESI-QTOF; MS; NEGATIVE
DATE: 2020.03.18
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Pentoxazone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H17ClFNO4
CH$EXACT_MASS: 353.0830
CH$SMILES: CC(=C1C(=O)N(C(=O)O1)c2cc(c(cc2F)Cl)OC3CCCC3)C
CH$IUPAC: InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3
CH$LINK: CAS 110956-75-7
CH$LINK: CHEMSPIDER 9888955
CH$LINK: INCHIKEY JZPKLLLUDLHCEL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11714234

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-0udi-0695000000-986ef567508647c61cc1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  101.0609 10.316 57
  121.0296 8.792 49
  135.0453 12.716 70
  143.1079 11.505 64
  149.0607 127.493 705
  150.0644 13.494 75
  157.1235 28.223 156
  171.1392 36.523 202
  177.0559 10.945 61
  195.0665 24.4 135
  199.1704 27.468 152
  206.9857 11.097 61
  212.0752 36.248 200
  218.1677 42.787 237
  219.1752 71.971 398
  220.1468 75.481 417
  220.1781 13.121 73
  221.1507 12.67 70
  223.0285 28.987 160
  227.2017 26.561 147
  228.0599 11.06 61
  233.1549 12.392 69
  241.2174 13.637 75
  253.2174 19.155 106
  255.2331 43.727 242
  281.2488 15.613 86
  297.0475 18.576 103
  352.0756 180.692 999
  353.0794 34.433 190
  354.0733 61.883 342
//