ACCESSION: MSBNK-NaToxAq-NA000759
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 175

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 CID
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 1.303 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 61.0395
MS$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$SPLASH: splash10-0a59-0296000000-7cd038ca02ee3148baf8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0807 C8H10N+ 1 120.0808 -0.24
  122.0964 C8H12N+ 1 122.0964 0.01
  123.1043 C8H13N+ 1 123.1043 0.08
  155.1067 C9H15O2+ 1 155.1067 0.22
  162.0914 C10H12NO+ 1 162.0913 0.67
  200.1436 C14H18N+ 1 200.1434 1.04
  216.1382 C14H18NO+ 1 216.1383 -0.63
  218.1538 C14H20NO+ 1 218.1539 -0.82
  234.1487 C14H20NO2+ 1 234.1489 -0.76
  244.1329 C15H18NO2+ 1 244.1332 -1.44
  262.1437 C15H20NO3+ 1 262.1438 -0.22
  264.1589 C15H22NO3+ 1 264.1594 -2.06
  280.1543 C15H22NO4+ 1 280.1543 -0.27
  308.1493 C16H22NO5+ 1 308.1492 0.13
  324.1807 C17H26NO5+ 1 324.1805 0.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  120.0807 9127.3 133
  122.0964 3389.9 49
  123.1043 3085.6 45
  155.1067 10870.1 159
  162.0914 4054.7 59
  200.1436 3241.1 47
  216.1382 2111.4 30
  218.1538 2875.5 42
  234.1487 5055.3 74
  244.1329 1232.6 18
  262.1437 25718.5 376
  264.1589 4007.4 58
  280.1543 49086 718
  308.1493 68224.5 999
  324.1807 2836.4 41
//