ACCESSION: MSBNK-NaToxAq-NA003662
RECORD_TITLE: Sterigmatocystin; LC-ESI-ITFT; MS2; CE: 100%; 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 2320

CH$NAME: Sterigmatocystin
CH$NAME: (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₂O₆
CH$EXACT_MASS: 324.0634
CH$SMILES: COc1cc2c(c3c1c(=O)c4c(cccc4o3)O)[C@@H]5C=CO[C@@H]5O2
CH$IUPAC: InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1
CH$LINK: CAS 10048-13-2
CH$LINK: CHEBI 18227
CH$LINK: KEGG C00961
CH$LINK: LIPIDMAPS LMPK10000001
CH$LINK: PUBCHEM CID:5280389
CH$LINK: INCHIKEY UTSVPXMQSFGQTM-DCXZOGHSSA-N
CH$LINK: CHEMSPIDER 4444077

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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 11.851 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 325.0707
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$SPLASH: splash10-001i-0490000000-e4c36f1752b2bf4ccbca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.22
  117.0335 C8H5O+ 1 117.0335 0.33
  141.07 C11H9+ 1 141.0699 1.13
  145.0287 C9H5O2+ 1 145.0284 1.93
  169.065 C12H9O+ 1 169.0648 1.44
  179.0487 C13H7O+ 1 179.0491 -2.68
  189.0187 C10H5O4+ 1 189.0182 2.32
  197.0596 C13H9O2+ 1 197.0597 -0.39
  200.0473 C12H8O3+ 1 200.0468 2.7
  225.0546 C14H9O3+ 1 225.0546 0.05
  228.0414 C13H8O4+ 1 228.0417 -1.46
  253.0495 C15H9O4+ 1 253.0495 -0.13
  281.0445 C16H9O5+ 1 281.0444 0.21
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0542 1176.8 35
  117.0335 1323.9 40
  141.07 5721.6 173
  145.0287 1149.4 34
  169.065 4212.8 127
  179.0487 1748.3 53
  189.0187 3632.7 110
  197.0596 8286.5 251
  200.0473 1207.3 36
  225.0546 8809 267
  228.0414 3442.3 104
  253.0495 13475.2 409
  281.0445 32894.7 999
//