MassBank Record: MSBNK-MSSJ-MSJ00279
ACCESSION: MSBNK-MSSJ-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
//
system version 2.2.6-SNAPSHOT