MassBank Record: SM843701



 Prothioconazole-desthio; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 106612
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //