ACCESSION: MSBNK-MSSJ-MSJ02234
RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [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 POSITIVE
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 347.10197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0005-0290000000-82d93abbccfa147ea7cc
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.0388 161 [C2H7N-4H]+ 41.026001 0.013(311.87) N(C)C False
43.0545 287 [C3H8-H]+ 43.054226 0(6.37) CCC True
56.0134 74 [C3H9N-3H]+ 56.049474 0.036(644.03) N(C)CC True
178.0748 115 [C10H15N2O-H]+ 178.110065 0.035(198.04) O=[NH+]C=1C=CC=CC1N(C)CCC True
182.0198 95 [C6H7N2O3S-5H]+ 181.978057 0.042(229.33) O=[NH+]C1=CC=CC(=C1)S(=O)(=O)N True
198.015 963 [C6H6N2O4S-4H]+ 197.972973 0.042(212.24) O=[N+]([O-])C1=CC=CC(=C1)S(=O)(=O)N False
213.0206 437 [C6H7N3O4S-4H]+ 212.983883 0.037(172.36) O=[NH+]C=1C=C(C=C(C1)S(=O)(=O)N)[NH+]=O False
217.0164 273 [C6H7N3O4S]+ 217.015183 0.001(5.61) O=[NH+]C=1C=C(C=C(C1)S(=O)(=O)N)[NH+]=O False
224.067 222 [C9H11N3O4-H]+ 224.066578 0(1.89) O=[N+]([O-])C1=CC=CC(=C1N(C)CC)[N+](=O)[O-] True
240.0618 897 [C10H13N3O4+H]+ 240.097883 0.036(150.31) O=[N+]([O-])C1=CC=CC(=C1N(C)CCC)[N+](=O)[O-] True
243.0185 376 [C9H14N3O3S-H]+ 243.067218 0.049(200.47) O=[NH+]C1=CC(=CC=C1N(C)CC)S(=O)(=O)N True
244.9995 119 [C6H5N3O6S-2H]+ 244.973715 0.026(105.24) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] False
245.9828 977 [C6H5N3O6S-H]+ 245.98154 0.001(5.12) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True
259.0135 508 [C8H12N4O4S-H]+ 259.049549 0.036(139.18) O=[NH+]C=1C=C(C=C([NH+]=O)C1N(C)C)S(=O)(=O)N True
263.0089 428 [C6H6N4O6S+H]+ 263.00807 0.001(3.16) O=[N+]([O-])C1=CC(=CC(=C1N)[N+](=O)[O-])S(=O)(=O)N True
288.0295 999 [C9H13N4O5S-H]+ 288.052295 0.023(79.14) O=[NH+]C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True
301.0616 136 [C9H12N4O6S-3H]+ 301.023736 0.038(125.77) O=[N+]([O-])C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
41.0388 16.1094 161
43.0545 28.7103 287
56.0134 7.4512 74
57.0342 5.8209 58
145.0407 18.5099 185
178.0748 11.5101 115
182.0198 9.5323 95
198.015 96.4146 963
213.0206 43.7126 437
217.0164 27.2781 273
224.067 22.2511 222
240.0618 89.7873 897
241.0539 17.4944 175
242.0112 10.0636 101
243.0185 37.6203 376
244.9995 11.9209 119
245.9828 97.8174 977
247.014 35.1161 351
259.0135 50.815 508
263.0089 42.8051 428
288.0295 100 999
301.0616 13.6126 136
//
