ACCESSION: MSBNK-MSSJ-MSJ02241
RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0002-0459000000-ab6dcf02d5d53763c552
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  45.9929 85 [HNO2-H]- 45.993452 0.001(12.01) O=[NH+][O-] True
  77.9651 62 [H3NO2S-3H]- 77.965523 0(5.42) O=S(=O)N True
  79.9807 21 [H3NO2S-H]- 79.981173 0(5.91) O=S(=O)N True
  107.0246 21 [C6H6NO-H]- 107.037661 0.013(122.03) O=[NH+]C=1C=CC=CC1 True
  116.0252 45 [C6H5NO2-7H]- 115.977802 0.047(408.52) O=[N+]([O-])C=1C=CC=CC1 True
  119.0247 30 [C6H5NO2-4H]- 119.001277 0.023(196.79) O=[N+]([O-])C=1C=CC=CC1 False
  134.0356 33 [C6H6N2O2-4H]- 134.012171 0.023(174.79) O=[NH+]C1=CC=CC(=C1)[NH+]=O False
  146.0355 30 [C6H5N2O3-7H]- 145.975787 0.06(408.89) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] True
  147.0434 124 [C6H5N2O3-6H]- 146.983612 0.06(406.6) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] False
  150.0306 40 [C6H5N2O3-3H]- 150.007088 0.024(156.72) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] True
  160.0631 31 [C9H13N2O-5H]- 160.064207 0.001(6.91) O=[NH+]C=1C=CC=CC1NCCC True
  161.0717 43 [C6H6N3O3-7H]- 160.986682 0.085(527.83) O=[NH+]C1=CC=CC(=C1N)[N+](=O)[O-] True
  174.0668 121 [C12H19N-3H]- 174.128822 0.062(356.31) C=1C=CC(=CC1)N(CCC)CCC True
  180.0287 58 [C6H7N2O3S-7H]- 179.963504 0.065(362.14) O=[NH+]C1=CC=CC(=C1)S(=O)(=O)N True
  182.0203 73 [C6H7N2O3S-5H]- 181.979154 0.041(226.05) O=[NH+]C1=CC=CC(=C1)S(=O)(=O)N True
  191.0207 34 [C10H14N2O2-3H]- 191.082603 0.062(324.07) O=[N+]([O-])C=1C=CC=CC1N(C)CCC True
  191.0697 36 [C10H14N2O2-3H]- 191.082603 0.013(67.53) O=[N+]([O-])C=1C=CC=CC1N(C)CCC True
  203.0572 63 [C11H16N2O2-5H]- 203.082609 0.025(125.13) O=[N+]([O-])C=1C=CC=CC1N(CC)CCC True
  221.068 35 [C12H18N2O2-H]- 221.129549 0.062(278.42) O=[N+]([O-])C=1C=CC=CC1N(CCC)CCC True
  234.1245 91 [C12H19N3O2-3H]- 234.124794 0(1.25) O=[NH+]C1=CC=CC([NH+]=O)=C1N(CCC)CCC True
  240.0443 37 [C8H11N3O4S-5H]- 240.008451 0.036(149.34) O=[N+]([O-])C1=CC(=CC=C1N(C)C)S(=O)(=O)N True
  241.0033 98 [C11H18N2O2S-H]- 241.101626 0.098(407.98) O=S(=O)(N)C1=CC=C(C=C1)N(CC)CCC True
  281.1243 524 [C12H20N3O3S-5H]- 281.083951 0.04(143.53) O=[NH+]C1=CC(=CC=C1N(CCC)CCC)S(=O)(=O)N True
  299.0454 92 [C9H12N4O6S-5H]- 299.009183 0.036(121.11) O=[N+]([O-])C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True
  345.0855 999 [C12H18N4O6S-H]- 345.08742 0.002(5.56) O=[N+]([O-])C=1C=C(C=C(C1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N True
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  45.9929 8.4919 85
  77.9651 6.2037 62
  79.9807 2.0542 21
  107.0246 2.1378 21
  116.0252 4.4577 45
  119.0247 2.9723 30
  134.0356 3.3082 33
  146.0355 2.9746 30
  147.0434 12.3763 124
  150.0306 4.0314 40
  160.0631 3.0905 31
  161.0717 4.3398 43
  174.0668 12.1394 121
  180.0287 5.7837 58
  182.0203 7.3134 73
  191.0207 3.4506 34
  191.0697 3.5687 36
  203.0572 6.324 63
  221.068 3.4569 35
  234.1245 9.1472 91
  240.0443 3.6761 37
  241.0033 9.7659 98
  281.1243 52.5012 524
  295.246 6.1304 61
  299.0454 9.1712 92
  313.2554 51.3299 513
  345.0855 100 999
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