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MassBank Record: MSBNK-NaToxAq-NA000760

Jacobine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA000760
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 90%; 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 175

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 61.0395
MS$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$SPLASH: splash10-0a59-0296000000-3894f06ce571f9cc11ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0808 C8H10N+ 1 120.0808 -0.11
  122.096 C8H12N+ 1 122.0964 -3.49
  123.1039 C8H13N+ 1 123.1043 -2.52
  155.1066 C9H15O2+ 1 155.1067 -0.67
  162.091 C10H12NO+ 1 162.0913 -2.15
  200.1435 C14H18N+ 1 200.1434 0.5
  216.1387 C14H18NO+ 1 216.1383 1.98
  218.1547 C14H20NO+ 1 218.1539 3.3
  234.1499 C14H20NO2+ 1 234.1489 4.52
  244.1325 C15H18NO2+ 1 244.1332 -3.07
  262.1439 C15H20NO3+ 1 262.1438 0.48
  264.1598 C15H22NO3+ 1 264.1594 1.41
  280.1543 C15H22NO4+ 1 280.1543 -0.27
  308.1494 C16H22NO5+ 1 308.1492 0.33
  324.1806 C17H26NO5+ 1 324.1805 0.04
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  120.0808 3099.1 89
  122.096 1244.7 35
  123.1039 2109.4 60
  155.1066 6267.7 180
  162.091 2238.4 64
  200.1435 1493.7 43
  216.1387 1259.5 36
  218.1547 1458.7 42
  234.1499 1776.2 51
  244.1325 1087.7 31
  262.1439 12316.4 354
  264.1598 2414 69
  280.1543 25856.5 745
  308.1494 34671.6 999
  324.1806 1439.2 41
//

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