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MassBank Record: MSBNK-NaToxAq-NA002667

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)

ACCESSION: MSBNK-NaToxAq-NA002667
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2254

CH$NAME: Jacobine
CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]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]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.045 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 352.1754
MS$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 2.14.1

PK$SPLASH: splash10-0udi-0119000000-d82e83cf1a7db37e5631
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.31
  80.0495 C5H6N+ 1 80.0495 0.44
  93.0697 C7H9+ 1 93.0699 -2.11
  94.0652 C6H8N+ 1 94.0651 0.53
  113.0599 C6H9O2+ 1 113.0597 1.8
  115.0754 C6H11O2+ 1 115.0754 0.12
  120.0808 C8H10N+ 1 120.0808 0.46
  121.0888 C8H11N+ 1 121.0886 1.59
  122.0965 C8H12N+ 1 122.0964 0.45
  123.1043 C8H13N+ 1 123.1043 0.27
  138.0915 C8H12NO+ 1 138.0913 0.85
  140.107 C8H14NO+ 1 140.107 -0.26
  155.1067 C9H15O2+ 1 155.1067 0.35
  162.0913 C10H12NO+ 1 162.0913 -0.32
  165.0916 C10H13O2+ 1 165.091 3.6
  183.1019 C10H15O3+ 1 183.1016 1.66
  200.1433 C14H18N+ 1 200.1434 -0.44
  218.154 C14H20NO+ 1 218.1539 0.45
  234.1486 C14H20NO2+ 1 234.1489 -0.94
  236.1646 C14H22NO2+ 1 236.1645 0.37
  262.1439 C15H20NO3+ 1 262.1438 0.42
  264.1594 C15H22NO3+ 1 264.1594 0.09
  280.1545 C15H22NO4+ 1 280.1543 0.48
  308.1495 C16H22NO5+ 1 308.1492 0.88
  324.1806 C17H26NO5+ 1 324.1805 0.02
  352.1756 C18H26NO6+ 1 352.1755 0.38
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  70.065 1934.1 3
  80.0495 5888 10
  93.0697 1951.7 3
  94.0652 2681.1 4
  113.0599 1559.4 2
  115.0754 2614.3 4
  120.0808 35710.1 66
  121.0888 1066.3 1
  122.0965 17248.3 31
  123.1043 26845 49
  138.0915 3251.6 6
  140.107 3953.2 7
  155.1067 17016.9 31
  162.0913 3641 6
  165.0916 1317.4 2
  183.1019 2696 4
  200.1433 1726.9 3
  218.154 1932.3 3
  234.1486 6264.7 11
  236.1646 1506.8 2
  262.1439 19785.7 36
  264.1594 6610.3 12
  280.1545 66354.8 122
  308.1495 28231.7 52
  324.1806 3360.4 6
  352.1756 539218.5 999
//

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