ACCESSION: MSBNK-MSSJ-MSJ02869
RECORD_TITLE: Pyriftalid; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
DATE: 2023.10.22
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 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Pyriftalid
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C15H14N2O4S
CH$EXACT_MASS: 318.067428
CH$SMILES: CC1C2=C(C(=CC=C2)SC3=NC(=CC(=N3)OC)OC)C(=O)O1
CH$IUPAC: InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3
CH$LINK: CAS
135186-78-6
CH$LINK: CHEMSPIDER
8124505
CH$LINK: INCHIKEY
RRKHIAYNPVQKEF-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:9948894
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$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$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution
MS$FOCUSED_ION: PRECURSOR_M/Z 319.074705
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00tr-1931000000-a8f053f96d6a720bd557
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
71.0602 69 [C3H6N2+H]+ 71.060377 0(2.49) N=CN=CC True
83.0237 222 [C3H6N2O-3H]+ 83.023988 0(3.47) N=CN=COC True
91.0541 71 [C7H8-H]+ 91.054226 0(1.38) C=1C=CC(=CC1)C True
93.0083 116 [C4H4N2O-3H]+ 93.00834 0(0.43) OC=1N=CN=CC1 True
100.0393 51 [C4H7NO2-H]+ 100.039302 0(0.02) N=C(O)C=COC True
109.0393 50 [C5H6N2O-H]+ 109.039638 0(3.1) N=1C=NC(OC)=CC1 True
125.0344 134 [C5H6N2O2-H]+ 125.034557 0(1.26) OC1=NC=NC(OC)=C1 True
135.026 182 [C8H10S-3H]+ 135.0263 0(2.22) SC1=CC=CC(=C1)CC True
139.0498 999 [C6H8N2O2-H]+ 139.050205 0(2.91) N=1C=NC(OC)=CC1OC True
141.9957 70 [C5H9NO2S-5H]+ 141.995727 0(0.19) OC(=NCS)C=COC True
151.0211 159 [C8H10OS-3H]+ 151.021219 0(0.79) OC(C=1C=CC=C(S)C1)C True
161.0055 182 [C9H10OS-5H]+ 161.005569 0(0.43) O=CC=1C(S)=CC=CC1CC True
163.0211 266 [C9H10OS-3H]+ 163.021219 0(0.73) O=CC=1C(S)=CC=CC1CC True
174.0369 209 [C10H13NS-5H]+ 174.0372 0(1.72) N(=CSC1=CC=CC(=C1)CC)C True
176.0528 87 [C10H13NS-3H]+ 176.05285 0(0.28) N(=CSC1=CC=CC(=C1)CC)C True
179.0157 818 [C9H8O2S-H]+ 179.016132 0(2.41) O=C1OC(C=2C=CC=C(S)C12)C True
188.0164 89 [C10H11NOS-5H]+ 188.016463 0(0.34) O=CC=1C(SC=N)=CC=CC1CC True
192.0478 91 [C10H11NOS-H]+ 192.047763 0(0.19) O=CC=1C(SC=N)=CC=CC1CC True
202.0321 211 [C11H15NOS-7H]+ 202.032109 0(0.04) N(=CSC1=CC=CC(=C1)CC)COC True
220.0425 368 [C11H11NO2S-H]+ 220.042682 0(0.83) O=C1OC(C=2C=CC=C(SC=NC)C12)C True
241.0431 168 [C13H14N2OS-5H]+ 241.043014 0(0.36) N=1C=CC(=NC1SC2=CC=CC(=C2)CC)OC True
269.0378 429 [C14H14N2O2S-5H]+ 269.037932 0(0.49) O=CC=1C(SC2=NC=CC(=N2)OC)=CC=CC1CC True
273.069 432 [C14H16N2O2S-3H]+ 273.069238 0(0.87) N=1C(=NC(OC)=CC1OC)SC2=CC=CC(=C2)CC True
287.0486 120 [C14H12N2O3S-H]+ 287.048481 0(0.42) O=C1OC(C=2C=CC=C(SC3=NC=CC(=N3)OC)C12)C True
301.064 363 [C15H16N2O3S-3H]+ 301.064142 0(0.47) O=CC=1C(SC=2N=C(OC)C=C(N2)OC)=CC=CC1CC True
319.0746 460 [C15H14N2O4S+H]+ 319.07469 0(0.28) O=C1OC(C=2C=CC=C(SC=3N=C(OC)C=C(N3)OC)C12)C True
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
71.0602 21.8 69
83.0237 70.0 222
91.0541 22.4 71
93.0083 36.6 116
100.0393 16.0 51
109.0393 15.7 50
123.0261 19.5 62
125.0344 42.3 134
135.026 57.5 182
139.0498 315.1 999
140.0341 40.1 127
141.9957 21.9 70
151.0211 50.1 159
152.0493 22.8 72
157.0604 138.1 438
161.0055 57.4 182
163.0211 84.0 266
174.0369 66.0 209
176.0528 27.3 87
179.0157 257.8 818
188.0164 28.0 89
192.0478 28.7 91
196.0391 55.1 175
202.0321 66.6 211
220.0425 116.1 368
230.0509 43.7 139
241.0431 52.9 168
269.0378 135.2 429
273.069 136.3 432
287.0486 38.0 120
301.064 114.6 363
319.0746 145.1 460
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