MassBank Record: NA000678



 Jacobine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000678
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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: splash10-0a59-0396000000-260ab624bc9a18e76608 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.081 C7H10N+ 1 108.0808 2.35 115.0754 C6H11O2+ 1 115.0754 0.56 120.0808 C8H10N+ 1 120.0808 0.17 122.0964 C8H12N+ 1 122.0964 0.01 123.1043 C8H13N+ 1 123.1043 0.19 138.0914 C8H12NO+ 1 138.0913 0.68 140.107 C8H14NO+ 1 140.107 -0.05 146.0965 C10H12N+ 1 146.0964 0.77 148.0757 C9H10NO+ 1 148.0757 0.06 155.1067 C9H15O2+ 1 155.1067 0 162.0913 C10H12NO+ 1 162.0913 -0.19 173.1202 C12H15N+ 1 173.1199 1.91 174.1276 C12H16N+ 1 174.1277 -0.9 190.0858 C11H12NO2+ 1 190.0863 -2.15 200.1433 C14H18N+ 1 200.1434 -0.15 201.1119 C10H17O4+ 1 201.1121 -1.19 204.1383 C13H18NO+ 1 204.1383 0.05 211.0964 C11H15O4+ 1 211.0965 -0.2 216.1383 C14H18NO+ 1 216.1383 -0.17 218.1538 C14H20NO+ 1 218.1539 -0.8 234.1488 C14H20NO2+ 1 234.1489 -0.05 244.1332 C15H18NO2+ 1 244.1332 0.07 250.1428 C14H20NO3+ 1 250.1438 -3.89 262.1437 C15H20NO3+ 1 262.1438 -0.13 264.1593 C15H22NO3+ 1 264.1594 -0.58 280.1543 C15H22NO4+ 1 280.1543 -0.27 290.1377 C16H20NO4+ 1 290.1387 -3.42 306.1697 C17H24NO4+ 1 306.17 -0.97 308.1493 C16H22NO5+ 1 308.1492 0.18 324.1804 C17H26NO5+ 1 324.1805 -0.5 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 108.081 1328.1 3 115.0754 2967.4 8 120.0808 40312.6 121 122.0964 15102.4 45 123.1043 18152.4 54 138.0914 2712.7 8 140.107 4370.2 13 146.0965 3826.5 11 148.0757 3081.5 9 155.1067 55656.2 167 162.0913 16824.3 50 173.1202 1591 4 174.1276 4014 12 190.0858 2867.3 8 200.1433 18754.6 56 201.1119 2339.9 7 204.1383 17974.3 54 211.0964 5173.6 15 216.1383 15841.5 47 218.1538 15951.7 47 234.1488 28050.6 84 244.1332 7759.5 23 250.1428 2433.7 7 262.1437 121367.3 364 264.1593 21541.3 64 280.1543 254007.4 763 290.1377 5028.9 15 306.1697 4384.5 13 308.1493 332204.8 999 324.1804 14789.9 44 //