MassBank Record: NA000633



 Jacobine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000633
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 80%; 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 145

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.302 min AC$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: splash10-00dl-9800000000-e3087d4bada74f4c53e9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0541 C5H7+ 1 67.0542 -2.35 70.0651 C4H8N+ 1 70.0651 -0.94 77.0384 C6H5+ 1 77.0386 -2.19 79.0543 C6H7+ 1 79.0542 0.44 80.0495 C5H6N+ 1 80.0495 -0.02 82.065 C5H8N+ 1 82.0651 -1.38 91.054 C7H7+ 1 91.0542 -2.67 93.0697 C7H9+ 1 93.0699 -1.62 94.0652 C6H8N+ 1 94.0651 0.42 105.0446 C6H5N2+ 1 105.0447 -1.28 105.0696 C8H9+ 1 105.0699 -3.08 106.0649 C7H8N+ 1 106.0651 -1.7 107.0728 C7H9N+ 1 107.073 -1.13 108.081 C7H10N+ 1 108.0808 2.13 113.0597 C6H9O2+ 1 113.0597 -0.46 120.0807 C8H10N+ 1 120.0808 -0.72 122.0965 C8H12N+ 1 122.0964 0.2 140.1066 C8H14NO+ 1 140.107 -2.96 155.1063 C9H15O2+ 1 155.1067 -2.32 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 67.0541 2093.5 216 70.0651 4032.4 416 77.0384 1381.5 142 79.0543 4532.4 468 80.0495 3516.7 363 82.065 1344.5 139 91.054 3401.3 351 93.0697 2791.7 288 94.0652 4428.2 457 105.0446 1318.7 136 105.0696 1645.7 170 106.0649 1091.2 112 107.0728 1257.9 130 108.081 1465.5 151 113.0597 1975.3 204 120.0807 9662.9 999 122.0965 4381.5 452 140.1066 1948.1 201 155.1063 2506.6 259 //

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