ACCESSION: MSBNK-CASMI_2016-SM843701
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8437

CH$NAME: Prothioconazole-desthio
CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₅Cl₂N₃O
CH$EXACT_MASS: 311.05922
CH$SMILES: OC(Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1
CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
CH$LINK: CAS 120983-64-4
CH$LINK: PUBCHEM CID:119361
CH$LINK: INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 106612
CH$LINK: COMPTOX DTXSID3044338

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.903 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 284.141
MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03k9-8409000000-b1093def2d40647d38b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0497 C3H6N+ 1 56.0495 3.86
  57.0337 C3H5O+ 2 57.0335 3.9
  65.0386 C5H5+ 1 65.0386 0.98
  67.0543 C5H7+ 1 67.0542 1.41
  70.0401 C2H4N3+ 1 70.04 1.13
  74.9997 C3H4Cl+ 1 74.9996 1.23
  83.0491 C5H7O+ 1 83.0491 0.06
  85.0887 C5H11N+ 1 85.0886 0.88
  89.0153 C4H6Cl+ 1 89.0153 0.2
  101.0153 C5H6Cl+ 1 101.0153 0.42
  103.0542 C8H7+ 1 103.0542 -0.25
  113.0152 C6H6Cl+ 1 113.0153 -0.36
  115.0543 C9H7+ 1 115.0542 0.8
  116.0621 C9H8+ 1 116.0621 0.41
  125.0153 C7H6Cl+ 1 125.0153 0.16
  128.0618 C10H8+ 1 128.0621 -1.98
  129.0698 C10H9+ 1 129.0699 -0.78
  130.0776 C10H10+ 1 130.0777 -0.44
  137.0153 C8H6Cl+ 1 137.0153 0.05
  139.0309 C8H8Cl+ 1 139.0309 -0.13
  141.0698 C11H9+ 1 141.0699 -0.48
  142.0778 C11H10+ 1 142.0777 0.76
  143.0857 C11H11+ 1 143.0855 1.44
  144.0935 C11H12+ 1 144.0934 1.17
  149.0154 C9H6Cl+ 1 149.0153 1.07
  151.0309 C9H8Cl+ 1 151.0309 0.22
  153.07 C12H9+ 1 153.0699 0.73
  154.0777 C12H10+ 1 154.0777 -0.24
  155.0258 C8H8ClO+ 2 155.0258 0.08
  158.9764 C7H5Cl2+ 1 158.9763 0.43
  163.0307 C10H8Cl+ 1 163.0309 -1.22
  165.0466 C10H10Cl+ 1 165.0466 0.23
  177.0465 C11H10Cl+ 1 177.0466 -0.5
  179.062 C11H12Cl+ 1 179.0622 -1.05
  189.0466 C12H10Cl+ 1 189.0466 -0.01
  196.992 C10H7Cl2+ 1 196.9919 0.18
  225.0236 C12H11Cl2+ 1 225.0232 1.78
  269.9486 C12Cl2N4+ 1 269.9495 -3.16
  312.0666 C14H16Cl2N3O+ 1 312.0665 0.4
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  56.0497 431440.6 3
  57.0337 255139.1 1
  65.0386 581617.2 4
  67.0543 444246.6 3
  70.0401 131259616 927
  74.9997 486675.8 3
  83.0491 459762 3
  85.0887 290510.4 2
  89.0153 301590.8 2
  101.0153 358346.7 2
  103.0542 854463.5 6
  113.0152 512313.6 3
  115.0543 754203.8 5
  116.0621 693276.6 4
  125.0153 42052492 297
  128.0618 452154.1 3
  129.0698 307218 2
  130.0776 290033 2
  137.0153 284470.1 2
  139.0309 2725389.2 19
  141.0698 460959.2 3
  142.0778 1200474.6 8
  143.0857 250580.2 1
  144.0935 445646.9 3
  149.0154 311804.1 2
  151.0309 2197333.5 15
  153.07 1941204 13
  154.0777 2615726.5 18
  155.0258 285348.5 2
  158.9764 599063.4 4
  163.0307 562821.2 3
  165.0466 312448.2 2
  177.0465 902149 6
  179.062 525376.2 3
  189.0466 2661562.2 18
  196.992 249279.4 1
  225.0236 231008.8 1
  269.9486 428297.5 3
  312.0666 141360816 999
//