MassBank Record: NA000582



 Jacobine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000582
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 40%; 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 135

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 40 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.310 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 352.1753 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: splash10-0a59-0396000000-72b86ac27553cf1569b5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0809 C7H10N+ 1 108.0808 0.75 110.0964 C7H12N+ 1 110.0964 -0.11 115.0754 C6H11O2+ 1 115.0754 0.52 118.0651 C8H8N+ 1 118.0651 -0.3 120.0808 C8H10N+ 1 120.0808 0.24 122.0965 C8H12N+ 1 122.0964 0.32 123.1043 C8H13N+ 1 123.1043 0.25 138.0914 C8H12NO+ 1 138.0913 0.17 140.107 C8H14NO+ 1 140.107 0.33 144.0811 C10H10N+ 1 144.0808 2.28 146.0964 C10H12N+ 1 146.0964 -0.09 147.0807 C10H11O+ 1 147.0804 1.8 148.0757 C9H10NO+ 1 148.0757 -0.27 149.0964 C10H13O+ 1 149.0961 2.16 155.1067 C9H15O2+ 1 155.1067 0.35 162.0913 C10H12NO+ 1 162.0913 -0.15 165.0911 C10H13O2+ 1 165.091 0.73 172.1116 C12H14N+ 1 172.1121 -2.59 174.1278 C12H16N+ 1 174.1277 0.67 183.1015 C10H15O3+ 1 183.1016 -0.48 186.1278 C13H16N+ 1 186.1277 0.3 190.0861 C11H12NO2+ 1 190.0863 -0.74 193.0857 C11H13O3+ 1 193.0859 -1.25 200.1434 C14H18N+ 1 200.1434 0.13 204.1384 C13H18NO+ 1 204.1383 0.4 210.1128 C11H16NO3+ 1 210.1125 1.51 211.0964 C11H15O4+ 1 211.0965 -0.27 216.1383 C14H18NO+ 1 216.1383 0.27 218.1539 C14H20NO+ 1 218.1539 -0.36 234.1489 C14H20NO2+ 1 234.1489 0.3 236.1642 C14H22NO2+ 1 236.1645 -1.18 244.1332 C15H18NO2+ 1 244.1332 0.01 250.1428 C14H20NO3+ 1 250.1438 -4 262.1439 C15H20NO3+ 1 262.1438 0.33 264.1594 C15H22NO3+ 1 264.1594 -0.23 280.1544 C15H22NO4+ 1 280.1543 0.16 290.1386 C16H20NO4+ 1 290.1387 -0.39 306.1703 C17H24NO4+ 1 306.17 1.18 308.1494 C16H22NO5+ 1 308.1492 0.43 324.1805 C17H26NO5+ 1 324.1805 -0.01 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 108.0809 993.5 2 110.0964 1189.3 3 115.0754 3933.5 11 118.0651 1905.6 5 120.0808 42058.3 119 122.0965 16993.5 48 123.1043 18967 53 138.0914 1835.3 5 140.107 4830.2 13 144.0811 1691.4 4 146.0964 2898.3 8 147.0807 1978.4 5 148.0757 3279.2 9 149.0964 1983.7 5 155.1067 55370.6 157 162.0913 16252.5 46 165.0911 2843.2 8 172.1116 1575.6 4 174.1278 4112.1 11 183.1015 3622.9 10 186.1278 1354.4 3 190.0861 2878 8 193.0857 1846.3 5 200.1434 18804.3 53 204.1384 15972.1 45 210.1128 1777 5 211.0964 4921.6 13 216.1383 13184.2 37 218.1539 17356.4 49 234.1489 30099.8 85 236.1642 2583.3 7 244.1332 6481.9 18 250.1428 2345.5 6 262.1439 126369.5 358 264.1594 23635.7 67 280.1544 256521.5 728 290.1386 6228.6 17 306.1703 5622.9 15 308.1494 351876.8 999 324.1805 11840 33 //

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