MassBank Record: NA000725



 Jacobine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000725
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: , Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 165

CH$NAME: Jacobine CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-4,2`-oxirane]-3,8-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H25NO6 CH$EXACT_MASS: 351.1682 CH$SMILES: C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 CH$IUPAC: InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1 CH$LINK: CAS 471-14-7 CH$LINK: CHEBI 6080 CH$LINK: KEGG C10339 CH$LINK: PUBCHEM CID:442741 CH$LINK: INCHIKEY IAPHXJRHXBQDQJ-WKMWQDDRSA-N CH$LINK: CHEMSPIDER 391085
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.299 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 352.1754 MS$FOCUSED_ION: PRECURSOR_M/Z 352.1755 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.11.0
PK$SPLASH: splash10-0a59-0396000000-6c06a425ecbfa04be703 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0753 C6H11O2+ 1 115.0754 -0.82 118.0651 C8H8N+ 1 118.0651 -0.02 120.0807 C8H10N+ 1 120.0808 -0.46 122.0964 C8H12N+ 1 122.0964 -0.22 123.1043 C8H13N+ 1 123.1043 0.12 134.0962 C9H12N+ 1 134.0964 -1.58 138.0916 C8H12NO+ 1 138.0913 2.14 140.1068 C8H14NO+ 1 140.107 -1.62 146.0965 C10H12N+ 1 146.0964 0.57 148.0759 C9H10NO+ 1 148.0757 1.61 148.1122 C10H14N+ 1 148.1121 0.73 155.1066 C9H15O2+ 1 155.1067 -0.42 162.0914 C10H12NO+ 1 162.0913 0.3 174.1275 C12H16N+ 1 174.1277 -1.08 190.0857 C11H12NO2+ 1 190.0863 -3.14 200.1434 C14H18N+ 1 200.1434 -0.01 204.1382 C13H18NO+ 1 204.1383 -0.34 211.0971 C11H15O4+ 1 211.0965 3.09 216.1381 C14H18NO+ 1 216.1383 -0.71 218.1538 C14H20NO+ 1 218.1539 -0.78 234.1486 C14H20NO2+ 1 234.1489 -0.92 244.1326 C15H18NO2+ 1 244.1332 -2.6 250.1433 C14H20NO3+ 1 250.1438 -2.03 262.1436 C15H20NO3+ 1 262.1438 -0.61 264.1592 C15H22NO3+ 1 264.1594 -0.81 280.1541 C15H22NO4+ 1 280.1543 -0.66 290.1387 C16H20NO4+ 1 290.1387 0.14 292.1539 C16H22NO4+ 1 292.1543 -1.39 306.1702 C17H24NO4+ 1 306.17 0.63 308.1492 C16H22NO5+ 1 308.1492 0 324.1806 C17H26NO5+ 1 324.1805 0.12 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 115.0753 2324 13 118.0651 1768.2 10 120.0807 20771.5 124 122.0964 7590.2 45 123.1043 8554.4 51 134.0962 1311.6 7 138.0916 1311.2 7 140.1068 1883.9 11 146.0965 2538.2 15 148.0759 1998.8 11 148.1122 1249 7 155.1066 32298.4 192 162.0914 8233.7 49 174.1275 1325.4 7 190.0857 2045.4 12 200.1434 8747.9 52 204.1382 10012.5 59 211.0971 2282.5 13 216.1381 7114.3 42 218.1538 8927.9 53 234.1486 14998.1 89 244.1326 3865.3 23 250.1433 1732.7 10 262.1436 63184.3 377 264.1592 11866.2 70 280.1541 122305.7 730 290.1387 2698.9 16 292.1539 1386.1 8 306.1702 2946.5 17 308.1492 167331.3 999 324.1806 7278.4 43 //

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