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MassBank Record: MSBNK-NaToxAq-NA000581

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-NA000581
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 45%; 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 135

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.310 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 352.1753
MS$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$SPLASH: splash10-00e9-1942000000-b774df1fd980b185a673
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 0.64
  79.0542 C6H7+ 1 79.0542 0.06
  80.0496 C5H6N+ 1 80.0495 1.12
  93.0699 C7H9+ 1 93.0699 0.48
  94.0651 C6H8N+ 1 94.0651 -0.2
  105.0698 C8H9+ 1 105.0699 -0.67
  108.0811 C7H10N+ 1 108.0808 3.37
  113.0599 C6H9O2+ 1 113.0597 2.11
  115.0752 C6H11O2+ 1 115.0754 -1.34
  120.0808 C8H10N+ 1 120.0808 0.55
  121.0887 C8H11N+ 1 121.0886 1.13
  122.0964 C8H12N+ 1 122.0964 0.19
  123.1043 C8H13N+ 1 123.1043 0.44
  138.0912 C8H12NO+ 1 138.0913 -1.04
  140.107 C8H14NO+ 1 140.107 -0.1
  155.1068 C9H15O2+ 1 155.1067 0.64
  162.0915 C10H12NO+ 1 162.0913 0.89
  165.0911 C10H13O2+ 1 165.091 0.54
  183.1015 C10H15O3+ 1 183.1016 -0.48
  200.1434 C14H18N+ 1 200.1434 -0.02
  216.1381 C14H18NO+ 1 216.1383 -0.79
  218.1545 C14H20NO+ 1 218.1539 2.44
  234.149 C14H20NO2+ 1 234.1489 0.56
  244.1332 C15H18NO2+ 1 244.1332 -0.18
  262.1439 C15H20NO3+ 1 262.1438 0.44
  264.1601 C15H22NO3+ 1 264.1594 2.42
  280.1544 C15H22NO4+ 1 280.1543 0.38
  308.1496 C16H22NO5+ 1 308.1492 1.12
  324.1819 C17H26NO5+ 1 324.1805 4.22
  352.1757 C18H26NO6+ 1 352.1755 0.69
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  70.0652 3913.5 105
  79.0542 1320.7 35
  80.0496 10051.3 269
  93.0699 3643.7 97
  94.0651 5109.7 137
  105.0698 2285.7 61
  108.0811 1965.9 52
  113.0599 2309.4 61
  115.0752 2206.1 59
  120.0808 37213.1 999
  121.0887 1690.7 45
  122.0964 27958.6 750
  123.1043 25018.8 671
  138.0912 3870.2 103
  140.107 5425.5 145
  155.1068 22713.6 609
  162.0915 4937.1 132
  165.0911 1679.1 45
  183.1015 3080.5 82
  200.1434 1873.1 50
  216.1381 1444.1 38
  218.1545 2211.6 59
  234.149 7571.6 203
  244.1332 1166 31
  262.1439 14991.4 402
  264.1601 3751.9 100
  280.1544 30272.2 812
  308.1496 9026.4 242
  324.1819 1550.5 41
  352.1757 30370.2 815
//

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