ACCESSION: MSBNK-MSSJ-MSJ00276
RECORD_TITLE: Pentoxazone; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 354.0903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052r-2910000000-8ba5a372872b4e3ef605
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.0384 0.0502 47
  43.0177 0.13372 125
  53.0385 0.04878 46
  55.0541 0.1523 142
  69.0698 0.16894 158
  70.0413 0.06602 62
  71.0486 0.0739 69
  99.0441 0.06729 63
  130.0651 0.04795 45
  132.985 0.06507 61
  139.9897 0.09618 90
  144.985 0.05381 50
  150.0712 0.04395 41
  153.0221 0.05107 48
  159.996 0.36458 341
  164.0505 0.18481 173
  165.0583 0.13859 129
  171.996 0.05124 48
  178.0663 0.24453 228
  179.0741 0.27856 260
  186.0117 1.06961 999
  187.991 0.23836 223
  192.0455 0.18112 169
  194.0367 0.0753 70
  200.0274 0.10741 100
  207.0692 0.15379 144
  286.028 0.12339 115
//