ACCESSION: MSBNK-MSSJ-MSJ02236
RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 347.10197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-6900000000-9aa49e9f2ba3e64fbf44
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0242 149 [C2H7N-6H]+ 39.010351 0.014(354.88) N(C)C False
  41.0391 960 [C2H7N-4H]+ 41.026001 0.013(319.18) N(C)C False
  43.0545 999 [C3H8-H]+ 43.054226 0(6.37) CCC True
  105.0459 267 [C6H6NO-3H]+ 105.020913 0.025(237.86) O=[NH+]C=1C=CC=CC1 True
  117.0581 647 [C6H5NO2-6H]+ 116.984529 0.074(628.5) O=[N+]([O-])C=1C=CC=CC1 False
  119.0248 356 [C6H5NO2-4H]+ 119.000179 0.025(206.85) O=[N+]([O-])C=1C=CC=CC1 False
  133.0406 886 [C6H6N2O2-5H]+ 133.003249 0.037(280.75) O=[NH+]C1=CC=CC(=C1)[NH+]=O True
  198.0152 919 [C6H6N2O4S-4H]+ 197.972973 0.042(213.25) O=[N+]([O-])C1=CC=CC(=C1)S(=O)(=O)N False
  213.0213 377 [C9H14N2O2S-H]+ 213.069217 0.048(224.94) O=S(=O)(N)C1=CC=C(C=C1)NCCC True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  39.0242 14.8883 149
  41.0391 96.081 960
  43.0545 100 999
  78.0342 46.3499 463
  105.0459 26.6991 267
  116.0502 18.1114 181
  117.0581 64.7639 647
  119.0248 35.6763 356
  133.0406 88.6497 886
  143.0609 20.109 201
  198.0152 92.0324 919
  213.0213 37.7511 377
//