ACCESSION: MSBNK-MSSJ-MSJ02242
RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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: splash10-01ot-4943000000-2b6e9e42e6ca334cba5d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.998 55 [C2H7N-3H]- 42.034923 0.037(879.17) N(C)C True
45.9928 536 [HNO2-H]- 45.993452 0.001(14.18) O=[NH+][O-] True
61.9701 34 [H2O2S-4H]- 61.946803 0.023(375.94) O=[SH2]=O True
65.0139 44 [H2O2S-H]- 64.970278 0.044(670.97) O=[SH2]=O True
77.9649 403 [H3NO2S-3H]- 77.965523 0.001(7.99) O=S(=O)N True
102.0092 29 [C6H6NO-6H]- 101.998536 0.011(104.54) O=[NH+]C=1C=CC=CC1 False
106.0167 59 [C6H6NO-2H]- 106.029836 0.013(123.9) O=[NH+]C=1C=CC=CC1 False
107.0248 76 [C6H6NO-H]- 107.037661 0.013(120.17) O=[NH+]C=1C=CC=CC1 True
116.025 286 [C6H5NO2-7H]- 115.977802 0.047(406.8) O=[N+]([O-])C=1C=CC=CC1 True
119.0245 106 [C6H5NO2-4H]- 119.001277 0.023(195.11) O=[N+]([O-])C=1C=CC=CC1 False
121.0402 104 [C6H5NO2-2H]- 121.016927 0.023(192.28) O=[N+]([O-])C=1C=CC=CC1 False
129.0329 71 [C6H6N2O2-9H]- 128.973046 0.06(463.86) O=[NH+]C1=CC=CC(=C1)[NH+]=O True
131.0484 70 [C6H6N2O2-7H]- 130.988696 0.06(455.58) O=[NH+]C1=CC=CC(=C1)[NH+]=O True
132.0324 89 [C6H6N2O2-6H]- 131.996521 0.036(271.74) O=[NH+]C1=CC=CC(=C1)[NH+]=O False
135.0196 41 [C6H6N2O2-3H]- 135.019996 0(2.94) O=[NH+]C1=CC=CC(=C1)[NH+]=O True
136.0512 67 [C6H6N2O2-2H]- 136.027821 0.023(171.84) O=[NH+]C1=CC=CC(=C1)[NH+]=O False
145.0279 53 [C6H5N2O3-8H]- 144.967962 0.06(413.28) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] False
146.036 66 [C6H5N2O3-7H]- 145.975787 0.06(412.31) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] True
147.0435 382 [C6H5N2O3-6H]- 146.983612 0.06(407.28) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] False
150.0306 60 [C6H5N2O3-3H]- 150.007088 0.024(156.72) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] True
156.0564 37 [C6H7NO2S-H]- 156.012468 0.044(281.51) O=S(=O)(N)C=1C=CC=CC1 True
157.0641 81 [C6H7NO2S]- 157.020293 0.044(278.91) O=S(=O)(N)C=1C=CC=CC1 False
160.0512 61 [C9H13N2O-5H]- 160.064207 0.013(81.27) O=[NH+]C=1C=CC=CC1NCCC True
160.0637 132 [C9H13N2O-5H]- 160.064207 0.001(3.16) O=[NH+]C=1C=CC=CC1NCCC True
163.0254 63 [C6H4N2O4-5H]- 162.978529 0.047(287.51) O=[N+]([O-])C1=CC=CC(=C1)[N+](=O)[O-] True
173.0595 56 [C9H12N2O2-7H]- 173.035648 0.024(137.83) O=[N+]([O-])C=1C=CC=CC1NCCC True
174.0669 223 [C12H19N-3H]- 174.128822 0.062(355.74) C=1C=CC(=CC1)N(CCC)CCC True
182.0202 67 [C6H7N2O3S-5H]- 181.979154 0.041(225.5) O=[NH+]C1=CC=CC(=C1)S(=O)(=O)N True
192.0284 76 [C7H7N3O4-5H]- 192.005079 0.023(121.45) O=[N+]([O-])C1=CC=CC(=C1NC)[N+](=O)[O-] True
203.0575 99 [C11H16N2O2-5H]- 203.082609 0.025(123.65) O=[N+]([O-])C=1C=CC=CC1N(CC)CCC True
211.0054 52 [C6H5N2O5S-6H]- 210.945511 0.06(283.83) O=[NH+]C=1C=C(C=C(C1)S(=O)=O)[N+](=O)[O-] True
222.034 71 [C9H11N3O4-3H]- 222.052025 0.018(81.18) O=[N+]([O-])C1=CC=CC(=C1N(C)CC)[N+](=O)[O-] True
226.9944 124 [C6H6N3O5S-5H]- 226.964246 0.03(132.84) O=[NH+]C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True
241.0036 167 [C11H18N2O2S-H]- 241.101626 0.098(406.74) O=S(=O)(N)C1=CC=C(C=C1)N(CC)CCC True
244.0033 71 [C6H5N3O6S-3H]- 243.966987 0.036(148.82) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True
268.0271 84 [C10H15N3O4S-5H]- 268.039762 0.013(47.24) O=[N+]([O-])C1=CC(=CC=C1N(C)CCC)S(=O)(=O)N True
345.0877 75 [C12H18N4O6S-H]- 345.08742 0(0.81) O=[N+]([O-])C=1C=C(C=C(C1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N True
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
41.998 5.5527 55
45.9928 53.6705 536
61.9701 3.3984 34
65.0139 4.4133 44
65.9979 4.0934 41
77.9649 40.372 403
79.9806 10.2233 102
89.014 11.0881 111
90.9853 3.5127 35
91.0298 4.5407 45
92.0136 2.1154 21
93.0089 4.0537 40
102.0092 2.9251 29
106.0167 5.9016 59
107.0248 7.6239 76
116.025 28.6346 286
118.0408 5.7792 58
119.0245 10.6244 106
120.0565 6.4548 64
121.0402 10.4147 104
122.0242 3.4692 35
129.0329 7.1252 71
131.0484 7.0006 70
132.0324 8.8941 89
133.028 5.9941 60
133.0397 5.9515 59
134.0356 7.7235 77
135.0196 4.1 41
136.0512 6.6693 67
144.0686 4.2046 42
145.0279 5.2578 53
146.036 6.6117 66
146.0475 4.4813 45
146.0716 3.2973 33
147.0435 38.279 382
148.0275 8.8782 89
149.0351 6.159 62
150.0306 6.0481 60
156.0564 3.7042 37
157.0641 8.1342 81
160.0512 6.0585 61
160.0637 13.2081 132
161.0715 12.5266 125
162.0308 6.8183 68
163.0254 6.3358 63
173.0595 5.5715 56
174.0669 22.3215 223
182.0202 6.7478 67
192.0284 7.5729 76
203.0575 9.8849 99
204.0647 5.4808 55
211.0054 5.2258 52
212.0137 4.9056 49
222.034 7.0678 71
223.0421 6.9362 69
226.9944 12.4336 124
228.0079 9.1073 91
241.0036 16.674 167
244.0033 7.0805 71
268.0271 8.3605 84
295.2456 72.7362 727
313.2564 100 999
345.0877 7.5319 75
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