MassBank Record: NA000532



 Jacobine; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000532
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 35%; 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 125

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 35 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.289 min AC$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: splash10-0a59-0396000000-4e2471fe6a204ddac926 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0806 C7H10N+ 1 108.0808 -1.63 110.0965 C7H12N+ 1 110.0964 0.91 115.0754 C6H11O2+ 1 115.0754 0.3 118.0652 C8H8N+ 1 118.0651 0.65 120.0808 C8H10N+ 1 120.0808 0.09 122.0965 C8H12N+ 1 122.0964 0.23 123.1042 C8H13N+ 1 123.1043 -0.09 134.0965 C9H12N+ 1 134.0964 0.77 136.0757 C8H10NO+ 1 136.0757 -0.21 137.0963 C9H13O+ 1 137.0961 1.43 138.0914 C8H12NO+ 1 138.0913 0.43 140.107 C8H14NO+ 1 140.107 -0.04 146.0965 C10H12N+ 1 146.0964 0.78 148.0758 C9H10NO+ 1 148.0757 0.81 148.1121 C10H14N+ 1 148.1121 0.02 155.1067 C9H15O2+ 1 155.1067 0.11 158.0961 C11H12N+ 1 158.0964 -2.16 162.0914 C10H12NO+ 1 162.0913 0.1 165.0912 C10H13O2+ 1 165.091 0.88 172.1121 C12H14N+ 1 172.1121 0.13 174.1277 C12H16N+ 1 174.1277 0.13 183.1017 C10H15O3+ 1 183.1016 0.46 185.1199 C13H15N+ 1 185.1199 0.06 190.0863 C11H12NO2+ 1 190.0863 0.38 193.1089 C11H15NO2+ 1 193.1097 -4.13 200.1434 C14H18N+ 1 200.1434 0.25 201.1122 C10H17O4+ 1 201.1121 0.12 204.1383 C13H18NO+ 1 204.1383 0.22 210.1126 C11H16NO3+ 1 210.1125 0.72 211.0966 C11H15O4+ 1 211.0965 0.38 216.1383 C14H18NO+ 1 216.1383 -0.09 218.1539 C14H20NO+ 1 218.1539 -0.16 219.1251 C13H17NO2+ 1 219.1254 -1.09 234.1488 C14H20NO2+ 1 234.1489 -0.1 236.1645 C14H22NO2+ 1 236.1645 -0.15 244.1332 C15H18NO2+ 1 244.1332 -0.12 250.1439 C14H20NO3+ 1 250.1438 0.63 262.1438 C15H20NO3+ 1 262.1438 -0.01 264.1594 C15H22NO3+ 1 264.1594 0.01 280.1544 C15H22NO4+ 1 280.1543 0.3 290.1386 C16H20NO4+ 1 290.1387 -0.15 306.1702 C17H24NO4+ 1 306.17 0.85 308.1493 C16H22NO5+ 1 308.1492 0.21 324.1807 C17H26NO5+ 1 324.1805 0.39 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 108.0806 1011.6 2 110.0965 1254.5 3 115.0754 5469.3 13 118.0652 2096.3 5 120.0808 51380.4 127 122.0965 20912.1 51 123.1042 22726.2 56 134.0965 1406.7 3 136.0757 1611.6 4 137.0963 2134.2 5 138.0914 3341.2 8 140.107 5530.3 13 146.0965 4767.6 11 148.0758 3549.6 8 148.1121 2433.6 6 155.1067 67168.8 166 158.0961 1047.4 2 162.0914 16597 41 165.0912 2899.9 7 172.1121 1911.3 4 174.1277 4793.8 11 183.1017 2723.9 6 185.1199 1098.5 2 190.0863 3504.6 8 193.1089 1481.6 3 200.1434 22869.2 56 201.1122 3109.1 7 204.1383 19703 48 210.1126 2913.1 7 211.0966 6124.7 15 216.1383 15673.3 38 218.1539 18175.2 45 219.1251 2520.7 6 234.1488 34197.4 84 236.1645 2487 6 244.1332 7793.7 19 250.1439 2627.9 6 262.1438 148390.7 368 264.1594 27577.4 68 280.1544 312190.2 774 290.1386 5797.8 14 306.1702 4881.2 12 308.1493 402437.8 999 324.1807 15066 37 //