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MassBank Record: MSBNK-NaToxAq-NA000533

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)

ACCESSION: MSBNK-NaToxAq-NA000533
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 1.289 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$SPLASH: splash10-00di-1921000000-85e9a93093bc472d6222
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.53
  79.0541 C6H7+ 1 79.0542 -1.33
  80.0494 C5H6N+ 1 80.0495 -0.33
  93.0698 C7H9+ 1 93.0699 -0.41
  94.0651 C6H8N+ 1 94.0651 -0.33
  96.0807 C6H10N+ 1 96.0808 -0.96
  97.0648 C6H9O+ 1 97.0648 -0.23
  105.0697 C8H9+ 1 105.0699 -1.28
  107.0728 C7H9N+ 1 107.073 -1.57
  108.0807 C7H10N+ 1 108.0808 -0.5
  110.0965 C7H12N+ 1 110.0964 0.42
  113.0596 C6H9O2+ 1 113.0597 -0.79
  115.075 C6H11O2+ 1 115.0754 -2.68
  120.0808 C8H10N+ 1 120.0808 -0.04
  121.0883 C8H11N+ 1 121.0886 -2.1
  122.0964 C8H12N+ 1 122.0964 -0.45
  123.1042 C8H13N+ 1 123.1043 -0.16
  134.0967 C9H12N+ 1 134.0964 2.36
  137.0959 C9H13O+ 1 137.0961 -1.13
  138.0913 C8H12NO+ 1 138.0913 -0.46
  140.1069 C8H14NO+ 1 140.107 -0.58
  148.1115 C10H14N+ 1 148.1121 -3.58
  155.1066 C9H15O2+ 1 155.1067 -0.29
  162.0914 C10H12NO+ 1 162.0913 0.2
  165.0914 C10H13O2+ 1 165.091 2.26
  183.1015 C10H15O3+ 1 183.1016 -0.46
  200.1435 C14H18N+ 1 200.1434 0.41
  210.112 C11H16NO3+ 1 210.1125 -2.18
  216.1385 C14H18NO+ 1 216.1383 0.83
  218.1543 C14H20NO+ 1 218.1539 1.87
  234.1486 C14H20NO2+ 1 234.1489 -0.94
  262.1438 C15H20NO3+ 1 262.1438 0.11
  264.1588 C15H22NO3+ 1 264.1594 -2.19
  280.1541 C15H22NO4+ 1 280.1543 -0.69
  308.1492 C16H22NO5+ 1 308.1492 -0.29
  324.1796 C17H26NO5+ 1 324.1805 -2.99
  352.1756 C18H26NO6+ 1 352.1755 0.3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  70.0651 4807.2 117
  79.0541 4244.1 104
  80.0494 9826.4 241
  93.0698 5539.1 135
  94.0651 7096.2 174
  96.0807 2212.4 54
  97.0648 1841.7 45
  105.0697 2497.4 61
  107.0728 1685.8 41
  108.0807 3526.8 86
  110.0965 1188.3 29
  113.0596 4371.2 107
  115.075 2679.9 65
  120.0808 40729.5 999
  121.0883 1841.1 45
  122.0964 29356.2 720
  123.1042 23547.5 577
  134.0967 1063.1 26
  137.0959 1859.8 45
  138.0913 6517.6 159
  140.1069 5466.9 134
  148.1115 938.2 23
  155.1066 29155 715
  162.0914 7196.1 176
  165.0914 1640.6 40
  183.1015 2809.5 68
  200.1435 1732.3 42
  210.112 1509.9 37
  216.1385 1290.3 31
  218.1543 2014.6 49
  234.1486 5415.7 132
  262.1438 10174.1 249
  264.1588 3775.4 92
  280.1541 18490.2 453
  308.1492 6390.2 156
  324.1796 1499.6 36
  352.1756 13716.3 336
//

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