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
//