ACCESSION: MSBNK-NaToxAq-NA000585
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-00di-4900000000-36dcde10116e4d118b6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 1.07
  79.0541 C6H7+ 1 79.0542 -1.48
  80.0496 C5H6N+ 1 80.0495 1.21
  91.0544 C7H7+ 1 91.0542 1.76
  93.0701 C7H9+ 1 93.0699 1.96
  94.0652 C6H8N+ 1 94.0651 1.18
  96.0807 C6H10N+ 1 96.0808 -0.87
  105.0697 C8H9+ 1 105.0699 -1.76
  107.0729 C7H9N+ 1 107.073 -0.71
  110.0968 C7H12N+ 1 110.0964 3.01
  113.0595 C6H9O2+ 1 113.0597 -1.4
  120.0808 C8H10N+ 1 120.0808 0.3
  122.0965 C8H12N+ 1 122.0964 0.38
  123.1043 C8H13N+ 1 123.1043 0.63
  138.0919 C8H12NO+ 1 138.0913 4.04
  140.1069 C8H14NO+ 1 140.107 -0.98
  155.1067 C9H15O2+ 1 155.1067 0.35
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0652 2517.3 209
  79.0541 1495.5 124
  80.0496 4341 361
  91.0544 1632.9 136
  93.0701 4528.2 377
  94.0652 4337 361
  96.0807 1227.4 102
  105.0697 1328.5 110
  107.0729 1641.3 136
  110.0968 1012.2 84
  113.0595 2999.2 250
  120.0808 11983.5 999
  122.0965 7059.4 588
  123.1043 4568.9 380
  138.0919 1892.4 157
  140.1069 2935.5 244
  155.1067 5991.5 499
//