ACCESSION: MSBNK-MSSJ-MSJ02244
RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V
DATE: 2022.03.14
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: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.

CH$NAME: Oryzalin
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₂H₁₈N₄O₆S
CH$EXACT_MASS: 346.09469
CH$SMILES: CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
CH$LINK: CAS 19044-88-3
CH$LINK: CHEMSPIDER 27326
CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:29393

AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 345.08741
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002b-9100000000-380c937913707cce682c
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.998 108 [C2H7N-3H]- 42.034923 0.037(879.17) N(C)C True
  45.9926 999 [HNO2-H]- 45.993452 0.001(18.53) O=[NH+][O-] True
  60.9745 140 [H2O2S-5H]- 60.938978 0.036(582.58) O=[SH2]=O True
  65.0139 132 [H2O2S-H]- 64.970278 0.044(670.97) O=[SH2]=O True
  77.9648 693 [H3NO2S-3H]- 77.965523 0.001(9.27) O=S(=O)N True
  116.0249 169 [C6H5NO2-7H]- 115.977802 0.047(405.93) O=[N+]([O-])C=1C=CC=CC1 True
  132.0322 162 [C6H6N2O2-6H]- 131.996521 0.036(270.23) O=[NH+]C1=CC=CC(=C1)[NH+]=O False
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.998 10.8486 108
  45.9926 100 999
  60.9745 14.0602 140
  61.97 11.6084 116
  65.0139 13.2401 132
  65.9981 9.2755 93
  77.9648 69.3347 693
  79.9806 12.2003 122
  89.0139 25.3011 253
  116.0249 16.8946 169
  132.0322 16.2075 162
//