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MassBank Record: MSBNK-NaToxAq-NA002669

Jacobine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

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

ACCESSION: MSBNK-NaToxAq-NA002669
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-0fk9-1936000000-fb86fc7c6c0031e29fbd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.85
  79.0543 C6H7+ 1 79.0542 0.71
  80.0495 C5H6N+ 1 80.0495 0.54
  93.07 C7H9+ 1 93.0699 1.5
  94.0652 C6H8N+ 1 94.0651 0.45
  95.0856 C7H11+ 1 95.0855 0.57
  105.0698 C8H9+ 1 105.0699 -0.51
  108.0808 C7H10N+ 1 108.0808 0.61
  113.0596 C6H9O2+ 1 113.0597 -0.77
  115.0754 C6H11O2+ 1 115.0754 0.12
  120.0808 C8H10N+ 1 120.0808 0.08
  121.0884 C8H11N+ 1 121.0886 -1.75
  122.0964 C8H12N+ 1 122.0964 0.02
  123.1042 C8H13N+ 1 123.1043 -0.17
  136.0761 C8H10NO+ 1 136.0757 2.67
  137.0966 C9H13O+ 1 137.0961 3.51
  138.0914 C8H12NO+ 1 138.0913 0.19
  140.1069 C8H14NO+ 1 140.107 -0.48
  146.0965 C10H12N+ 1 146.0964 0.46
  147.081 C10H11O+ 1 147.0804 3.7
  155.1066 C9H15O2+ 1 155.1067 -0.14
  162.0914 C10H12NO+ 1 162.0913 0.63
  165.0917 C10H13O2+ 1 165.091 4.06
  183.1015 C10H15O3+ 1 183.1016 -0.26
  200.1433 C14H18N+ 1 200.1434 -0.21
  216.1377 C14H18NO+ 1 216.1383 -2.92
  218.1541 C14H20NO+ 1 218.1539 0.59
  234.1488 C14H20NO2+ 1 234.1489 -0.35
  262.1436 C15H20NO3+ 1 262.1438 -0.51
  264.1595 C15H22NO3+ 1 264.1594 0.44
  280.1543 C15H22NO4+ 1 280.1543 0.05
  308.1492 C16H22NO5+ 1 308.1492 -0.31
  324.1801 C17H26NO5+ 1 324.1805 -1.4
  352.1755 C18H26NO6+ 1 352.1755 0.12
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  70.065 3805.7 38
  79.0543 2001.8 20
  80.0495 9018.7 92
  93.07 3831.4 39
  94.0652 6177.4 63
  95.0856 1329.3 13
  105.0698 2390.9 24
  108.0808 2832.9 28
  113.0596 2742.4 28
  115.0754 2909.4 29
  120.0808 43015.3 440
  121.0884 1780.3 18
  122.0964 29751.6 304
  123.1042 30325 310
  136.0761 1592.4 16
  137.0966 1425.7 14
  138.0914 5640.8 57
  140.1069 6841.9 69
  146.0965 1724.2 17
  147.081 1253.8 12
  155.1066 31045.9 317
  162.0914 7143.6 73
  165.0917 2783.3 28
  183.1015 2739.5 28
  200.1433 2539.5 25
  216.1377 2370.7 24
  218.1541 2657.2 27
  234.1488 9585.6 98
  262.1436 17055.4 174
  264.1595 5526.1 56
  280.1543 35327.7 361
  308.1492 17025.6 174
  324.1801 4182.4 42
  352.1755 97655.8 999
//

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