MassBank Record: ET290206



 BEZ-M; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET290206
RECORD_TITLE: BEZ-M; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
PUBLICATION: 
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 2902

CH$NAME: BEZ-M CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H22ClNO4 CH$EXACT_MASS: 375.1237 CH$SMILES: CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C CH$IUPAC: InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23) CH$LINK: INCHIKEY KDYYGGKDZBRIIX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 27524758
AC$INSTRUMENT: Q-Exactive + Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.957 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.1212 MS$FOCUSED_ION: PRECURSOR_M/Z 376.131 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 1.99.11
PK$SPLASH: splash10-000l-8900000000-66d398ec4f87b3d68838 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0228 C4H3+ 1 51.0229 -2.8 53.002 C3HO+ 1 53.0022 -3.4 53.0386 C4H5+ 1 53.0386 -0.31 55.0178 C3H3O+ 1 55.0178 -0.57 55.0542 C4H7+ 1 55.0542 -0.99 57.0699 C4H9+ 1 57.0699 -0.03 59.0491 C3H7O+ 1 59.0491 -0.78 65.0385 C5H5+ 1 65.0386 -1.02 67.0541 C5H7+ 1 67.0542 -2.42 69.0334 C4H5O+ 1 69.0335 -1.34 73.0648 C4H9O+ 1 73.0648 0.1 75.0232 C6H3+ 1 75.0229 3.39 77.0384 C6H5+ 1 77.0386 -2.42 79.018 C5H3O+ 2 79.0178 2.04 79.054 C6H7+ 1 79.0542 -2.99 81.0334 C5H5O+ 1 81.0335 -1.51 81.0699 C6H9+ 1 81.0699 0.27 86.9997 C4H4Cl+ 1 86.9996 1.36 91.0542 C7H7+ 1 91.0542 0.2 93.0336 C6H5O+ 2 93.0335 1.33 93.0699 C7H9+ 1 93.0699 0.74 94.0412 C6H6O+ 1 94.0413 -1.49 95.0492 C6H7O+ 2 95.0491 0.49 97.101 C7H13+ 1 97.1012 -1.96 102.0461 C8H6+ 1 102.0464 -2.82 103.0543 C8H7+ 1 103.0542 0.35 105.0447 C6H5N2+ 1 105.0447 -0.2 105.0698 C8H9+ 1 105.0699 -0.76 107.0492 C7H7O+ 2 107.0491 0.1 110.9995 C6H4Cl+ 1 110.9996 -0.76 111.0439 C6H7O2+ 1 111.0441 -1.67 119.0489 C8H7O+ 1 119.0491 -1.9 121.0396 C6H5N2O+ 2 121.0396 0 121.0648 C8H9O+ 2 121.0648 -0.17 128.0619 C10H8+ 1 128.0621 -1.5 129.0102 C6H6ClO+ 1 129.0102 0.55 131.0487 C9H7O+ 1 131.0491 -3.07 138.9945 C7H4ClO+ 1 138.9945 -0.22 139.0058 C9HNO+ 1 139.0053 3.6 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 51.0228 12375.1 83 53.002 2570.9 17 53.0386 28270.8 191 55.0178 26487 179 55.0542 13096.3 88 57.0699 40005.2 270 59.0491 2778.7 18 65.0385 3689.6 24 67.0541 8035.1 54 69.0334 3250.6 21 73.0648 57130.5 386 75.0232 15828.3 107 77.0384 9169.5 62 79.018 2229.7 15 79.054 10622.1 71 81.0334 2554.2 17 81.0699 7829 52 86.9997 16140.9 109 91.0542 83339.9 563 93.0336 3640.4 24 93.0699 48008.8 324 94.0412 3077.3 20 95.0492 70273.5 475 97.101 2425.9 16 102.0461 2315.9 15 103.0543 81025.2 548 105.0447 34170 231 105.0698 10356.5 70 107.0492 2217.2 15 110.9995 13023.5 88 111.0439 3540.7 23 119.0489 1916.9 12 121.0396 3382.5 22 121.0648 56540.2 382 128.0619 7586.6 51 129.0102 48976.2 331 131.0487 2158.8 14 138.9945 90185.7 610 139.0058 147663.7 999 //