MassBank Record: NA000584



 Jacobine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000584
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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: splash10-0a59-0396000000-5face651639ea6010501 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0754 C6H11O2+ 1 115.0754 0.58 118.0649 C8H8N+ 1 118.0651 -1.72 120.0808 C8H10N+ 1 120.0808 0.49 122.0965 C8H12N+ 1 122.0964 0.44 123.1043 C8H13N+ 1 123.1043 0.69 138.0914 C8H12NO+ 1 138.0913 0.17 140.107 C8H14NO+ 1 140.107 0 144.0808 C10H10N+ 1 144.0808 0.16 146.0967 C10H12N+ 1 146.0964 1.99 147.0801 C10H11O+ 1 147.0804 -2.14 148.076 C9H10NO+ 1 148.0757 2 155.1067 C9H15O2+ 1 155.1067 0.45 162.0915 C10H12NO+ 1 162.0913 0.89 165.0907 C10H13O2+ 1 165.091 -2.05 172.1122 C12H14N+ 1 172.1121 0.77 174.128 C12H16N+ 1 174.1277 1.38 183.1013 C10H15O3+ 1 183.1016 -1.23 186.1275 C13H16N+ 1 186.1277 -1.34 190.0861 C11H12NO2+ 1 190.0863 -0.58 193.0859 C11H13O3+ 1 193.0859 -0.23 200.1435 C14H18N+ 1 200.1434 0.51 204.1383 C13H18NO+ 1 204.1383 0.25 210.1126 C11H16NO3+ 1 210.1125 0.71 211.096 C11H15O4+ 1 211.0965 -2.15 216.1383 C14H18NO+ 1 216.1383 0.06 218.1541 C14H20NO+ 1 218.1539 0.55 234.149 C14H20NO2+ 1 234.1489 0.43 236.1639 C14H22NO2+ 1 236.1645 -2.54 244.1333 C15H18NO2+ 1 244.1332 0.26 250.1435 C14H20NO3+ 1 250.1438 -1.01 262.1439 C15H20NO3+ 1 262.1438 0.56 264.1595 C15H22NO3+ 1 264.1594 0.34 280.1545 C15H22NO4+ 1 280.1543 0.6 290.1376 C16H20NO4+ 1 290.1387 -3.65 306.1697 C17H24NO4+ 1 306.17 -0.91 308.1495 C16H22NO5+ 1 308.1492 0.93 324.1805 C17H26NO5+ 1 324.1805 -0.29 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 115.0754 2996.4 13 118.0649 1350.5 6 120.0808 26911.7 125 122.0965 9469.6 44 123.1043 12047.7 56 138.0914 2238 10 140.107 2163.9 10 144.0808 1274.5 5 146.0967 2123.4 9 147.0801 1526.5 7 148.076 1783.9 8 155.1067 36712.1 171 162.0915 9486.8 44 165.0907 1700.8 7 172.1122 1552.3 7 174.128 1911.1 8 183.1013 1256.8 5 186.1275 1432.1 6 190.0861 2824.5 13 193.0859 2211.3 10 200.1435 11777.1 54 204.1383 10182.2 47 210.1126 1514.1 7 211.096 1946.1 9 216.1383 9718.5 45 218.1541 9802.9 45 234.149 17570 81 236.1639 1638.5 7 244.1333 4675.2 21 250.1435 1486.4 6 262.1439 78034.8 363 264.1595 12326.6 57 280.1545 163079 760 290.1376 3195.5 14 306.1697 2090.3 9 308.1495 214289.3 999 324.1805 8588.4 40 //