MassBank Record: NA000680



 Jacobine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000680
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 70%; 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 155

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 70 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.303 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 352.1752 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: splash10-0a59-0396000000-48fc6114fb6d2b70986f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0753 C6H11O2+ 1 115.0754 -0.5 120.0808 C8H10N+ 1 120.0808 0.61 122.0965 C8H12N+ 1 122.0964 0.57 123.1043 C8H13N+ 1 123.1043 0.38 138.0918 C8H12NO+ 1 138.0913 3.22 140.1067 C8H14NO+ 1 140.107 -2.01 146.0966 C10H12N+ 1 146.0964 0.98 148.0757 C9H10NO+ 1 148.0757 -0.25 155.1067 C9H15O2+ 1 155.1067 0.09 162.0915 C10H12NO+ 1 162.0913 1.13 173.1195 C12H15N+ 1 173.1199 -2.06 174.1272 C12H16N+ 1 174.1277 -2.74 190.0862 C11H12NO2+ 1 190.0863 -0.23 200.1434 C14H18N+ 1 200.1434 0.31 201.1113 C10H17O4+ 1 201.1121 -4.07 204.1383 C13H18NO+ 1 204.1383 0.28 211.0965 C11H15O4+ 1 211.0965 0.02 216.1384 C14H18NO+ 1 216.1383 0.46 218.1539 C14H20NO+ 1 218.1539 -0.38 234.1488 C14H20NO2+ 1 234.1489 -0.11 244.133 C15H18NO2+ 1 244.1332 -0.75 250.145 C14H20NO3+ 1 250.1438 4.89 262.1439 C15H20NO3+ 1 262.1438 0.45 264.1593 C15H22NO3+ 1 264.1594 -0.46 280.1544 C15H22NO4+ 1 280.1543 0.28 290.1385 C16H20NO4+ 1 290.1387 -0.58 306.1708 C17H24NO4+ 1 306.17 2.82 308.1494 C16H22NO5+ 1 308.1492 0.58 324.1804 C17H26NO5+ 1 324.1805 -0.31 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 115.0753 2790.8 13 120.0808 27498.5 134 122.0965 9834.1 48 123.1043 13367.9 65 138.0918 1467.6 7 140.1067 2645.1 12 146.0966 2892.1 14 148.0757 1562.1 7 155.1067 37116.2 181 162.0915 10154 49 173.1195 1681 8 174.1272 1837 8 190.0862 1649.1 8 200.1434 12368.7 60 201.1113 1229 6 204.1383 9435.2 46 211.0965 3329 16 216.1384 9316.8 45 218.1539 8954.4 43 234.1488 17280.5 84 244.133 4039.1 19 250.145 1240.5 6 262.1439 76328.2 372 264.1593 13364.9 65 280.1544 160449.8 783 290.1385 2508.7 12 306.1708 2275.9 11 308.1494 204591.7 999 324.1804 8525.8 41 //

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