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MassBank Record: MSBNK-NaToxAq-NA000531

Jacobine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+

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

ACCESSION: MSBNK-NaToxAq-NA000531
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 40%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0fl0-1956000000-12edd1c23b08f3cb1569
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -1.07
  80.0495 C5H6N+ 1 80.0495 0.05
  93.0698 C7H9+ 1 93.0699 -0.65
  94.0651 C6H8N+ 1 94.0651 -0.01
  96.0808 C6H10N+ 1 96.0808 0.31
  105.0699 C8H9+ 1 105.0699 0.17
  115.0754 C6H11O2+ 1 115.0754 -0.03
  120.0808 C8H10N+ 1 120.0808 -0.16
  122.0964 C8H12N+ 1 122.0964 -0.2
  123.1042 C8H13N+ 1 123.1043 -0.09
  138.0915 C8H12NO+ 1 138.0913 0.87
  140.107 C8H14NO+ 1 140.107 -0.14
  148.1121 C10H14N+ 1 148.1121 -0.08
  155.1067 C9H15O2+ 1 155.1067 0.01
  162.0913 C10H12NO+ 1 162.0913 -0.46
  165.0911 C10H13O2+ 1 165.091 0.51
  183.1016 C10H15O3+ 1 183.1016 0.21
  200.1436 C14H18N+ 1 200.1434 1.09
  204.1377 C13H18NO+ 1 204.1383 -3.07
  216.139 C14H18NO+ 1 216.1383 3.37
  218.1538 C14H20NO+ 1 218.1539 -0.72
  234.1488 C14H20NO2+ 1 234.1489 -0.42
  262.1437 C15H20NO3+ 1 262.1438 -0.24
  264.1593 C15H22NO3+ 1 264.1594 -0.34
  280.1544 C15H22NO4+ 1 280.1543 0.08
  308.1492 C16H22NO5+ 1 308.1492 -0.19
  352.1755 C18H26NO6+ 1 352.1755 0.13
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.0651 1157.8 23
  80.0495 4393.1 90
  93.0698 1278.5 26
  94.0651 1834.1 37
  96.0808 791.5 16
  105.0699 837.8 17
  115.0754 1561.8 32
  120.0808 19680.8 404
  122.0964 12941.1 266
  123.1042 16075.7 330
  138.0915 2265.3 46
  140.107 2186.1 44
  148.1121 674.5 13
  155.1067 13572.8 279
  162.0913 2783 57
  165.0911 1012.6 20
  183.1016 2068.6 42
  200.1436 1008.6 20
  204.1377 696.4 14
  216.139 930.7 19
  218.1538 1741.2 35
  234.1488 2759.4 56
  262.1437 10237.8 210
  264.1593 3418.5 70
  280.1544 24759.1 509
  308.1492 8112.6 166
  352.1755 48576.7 999
//

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