ACCESSION: MSBNK-NaToxAq-NA000633
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 80%; 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 145

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 1.302 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$SPLASH: splash10-00dl-9800000000-e3087d4bada74f4c53e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.35
  70.0651 C4H8N+ 1 70.0651 -0.94
  77.0384 C6H5+ 1 77.0386 -2.19
  79.0543 C6H7+ 1 79.0542 0.44
  80.0495 C5H6N+ 1 80.0495 -0.02
  82.065 C5H8N+ 1 82.0651 -1.38
  91.054 C7H7+ 1 91.0542 -2.67
  93.0697 C7H9+ 1 93.0699 -1.62
  94.0652 C6H8N+ 1 94.0651 0.42
  105.0446 C6H5N2+ 1 105.0447 -1.28
  105.0696 C8H9+ 1 105.0699 -3.08
  106.0649 C7H8N+ 1 106.0651 -1.7
  107.0728 C7H9N+ 1 107.073 -1.13
  108.081 C7H10N+ 1 108.0808 2.13
  113.0597 C6H9O2+ 1 113.0597 -0.46
  120.0807 C8H10N+ 1 120.0808 -0.72
  122.0965 C8H12N+ 1 122.0964 0.2
  140.1066 C8H14NO+ 1 140.107 -2.96
  155.1063 C9H15O2+ 1 155.1067 -2.32
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  67.0541 2093.5 216
  70.0651 4032.4 416
  77.0384 1381.5 142
  79.0543 4532.4 468
  80.0495 3516.7 363
  82.065 1344.5 139
  91.054 3401.3 351
  93.0697 2791.7 288
  94.0652 4428.2 457
  105.0446 1318.7 136
  105.0696 1645.7 170
  106.0649 1091.2 112
  107.0728 1257.9 130
  108.081 1465.5 151
  113.0597 1975.3 204
  120.0807 9662.9 999
  122.0965 4381.5 452
  140.1066 1948.1 201
  155.1063 2506.6 259
//