ACCESSION: MSBNK-BAFG-CSL23111027187
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Spirodiclofen-enol
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₅H₁₄Cl₂O₃
CH$EXACT_MASS: 312.032
CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O
CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2
CH$LINK: CAS 148476-22-6
CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.261 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 313.0393
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-059i-9600000000-7f88dd9a471cae180585
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  37.0073 1.5 39
  38.0145 1.3 34
  39.0232 4.6 121
  41.0389 2.6 68
  46.9679 1.4 37
  50.0145 2 52
  51.0227 3.8 100
  59.9986 0.7 18
  61.0062 4.5 118
  62.0158 10.2 269
  62.9623 1.2 31
  63.0228 10.6 280
  65.0386 1.7 44
  67.053 0.5 13
  70.9683 0.6 15
  71.976 4 105
  72.984 37.8 999
  73.0069 1.8 47
  74.0154 29.5 779
  75.0228 20.8 549
  76.0299 1.7 44
  77.0385 13.6 359
  78.0457 0.7 18
  79.0538 0.7 18
  82.9445 8.4 222
  83.9993 0.4 10
  84.9832 2.1 55
  85.0064 2.5 66
  86.0146 13.9 367
  87.0225 35.4 935
  88.0302 3 79
  89.0389 22.8 602
  95.976 2.9 76
  96.9834 17.9 473
  98.0153 5.7 150
  98.9977 1.8 47
  99.0226 2.6 68
  100.0297 0.7 18
  101.0375 2.4 63
  102.0458 3.9 103
  103.0536 0.6 15
  106.9444 24.3 642
  108.9825 3.8 100
  110.9986 3.2 84
  112.0044 0.6 15
  113.0385 9.6 253
  114.0452 2.7 71
  115.0539 13 343
  120.9825 1.6 42
  121.9914 12.6 333
  122.9975 4.4 116
  124.0069 0.6 15
  125.0384 1.1 29
  126.0455 4.8 126
  127.0537 4.1 108
  128.0621 3.6 95
  129.0437 0.8 21
  130.9432 1.7 44
  132.9596 0.7 18
  136.0052 1.3 34
  137.0377 1 26
  138.046 0.8 21
  139.0023 0.8 21
  139.0535 7.4 195
  148.008 0.6 15
  149.0143 1.5 39
  149.0378 1 26
  150.0464 6.9 182
  151.0538 12.4 327
  152.0614 16.5 436
  153.0688 0.8 21
  155.0611 0.7 18
  156.9605 14.5 383
  158.976 1.1 29
  162.0456 1.3 34
  163.0537 7.1 187
  164.0618 3.6 95
  165.0688 6.1 161
  173.0139 0.4 10
  174.0491 0.6 15
  175.0537 1.4 37
  176.0607 11.7 309
  177.0684 2.7 71
  178.0771 7.8 206
//