ACCESSION: MSBNK-NaToxAq-NA000677
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 75%; 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 155

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 352.1752
MS$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$SPLASH: splash10-00di-8900000000-bb6e710e2579a3d8e95f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.35
  70.0651 C4H8N+ 1 70.0651 -0.87
  77.0386 C6H5+ 1 77.0386 -0.33
  79.0543 C6H7+ 1 79.0542 1.46
  80.0495 C5H6N+ 1 80.0495 0.59
  91.0543 C7H7+ 1 91.0542 0.65
  93.0699 C7H9+ 1 93.0699 0.12
  94.0652 C6H8N+ 1 94.0651 0.35
  95.0492 C6H7O+ 1 95.0491 0.39
  95.073 C6H9N+ 1 95.073 0.17
  105.0698 C8H9+ 1 105.0699 -0.29
  108.0809 C7H10N+ 1 108.0808 1.36
  120.0808 C8H10N+ 1 120.0808 0.61
  122.0965 C8H12N+ 1 122.0964 0.51
  123.1044 C8H13N+ 1 123.1043 1.31
  138.0915 C8H12NO+ 1 138.0913 0.9
  140.107 C8H14NO+ 1 140.107 0.06
  155.1069 C9H15O2+ 1 155.1067 1.57
  162.0916 C10H12NO+ 1 162.0913 1.51
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  67.0541 2386.2 118
  70.0651 7948.6 395
  77.0386 2471.6 122
  79.0543 5607.3 278
  80.0495 8341.2 414
  91.0543 5554.2 276
  93.0699 6010.1 298
  94.0652 9429 468
  95.0492 1942.1 96
  95.073 944 46
  105.0698 4272.1 212
  108.0809 3513 174
  120.0808 20102.5 999
  122.0965 10067 500
  123.1044 4279.1 212
  138.0915 1692.6 84
  140.107 4263.2 211
  155.1069 5668.3 281
  162.0916 1599 79
//