ACCESSION: MSBNK-NaToxAq-NA003418
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 1.041 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$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$SPLASH: splash10-009x-9300000000-0bb21158fb8f4586fabf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.1
  70.0651 C4H8N+ 1 70.0651 0.35
  77.0387 C6H5+ 1 77.0386 1.4
  79.0542 C6H7+ 1 79.0542 0.04
  80.0496 C5H6N+ 1 80.0495 0.98
  81.07 C6H9+ 1 81.0699 1.45
  82.0653 C5H8N+ 1 82.0651 2.53
  91.0543 C7H7+ 1 91.0542 1.05
  93.0698 C7H9+ 1 93.0699 -1.14
  94.0652 C6H8N+ 1 94.0651 0.27
  95.049 C6H7O+ 1 95.0491 -1.2
  106.0651 C7H8N+ 1 106.0651 -0.2
  107.0728 C7H9N+ 1 107.073 -1.48
  108.0808 C7H10N+ 1 108.0808 0.67
  110.0965 C7H12N+ 1 110.0964 0.39
  118.065 C8H8N+ 1 118.0651 -0.88
  120.0809 C8H10N+ 1 120.0808 0.75
  122.0966 C8H12N+ 1 122.0964 1.57
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  67.0542 3708.1 484
  70.0651 4538 593
  77.0387 4451.6 582
  79.0542 5671 741
  80.0496 6358.2 831
  81.07 1147.7 150
  82.0653 2877.2 376
  91.0543 5546.6 725
  93.0698 2841.8 371
  94.0652 7639.5 999
  95.049 1677.4 219
  106.0651 2940.7 384
  107.0728 1493.3 195
  108.0808 1535.9 200
  110.0965 1836.8 240
  118.065 2192.7 286
  120.0809 6960.7 910
  122.0966 1268.6 165
//