ACCESSION: MSBNK-NaToxAq-NA003660
RECORD_TITLE: Sterigmatocystin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-001i-0190000000-f81dddddfc8be886ee89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.07 C11H9+ 1 141.0699 1.03
  169.0651 C12H9O+ 1 169.0648 1.89
  189.0183 C10H5O4+ 1 189.0182 0.39
  197.0595 C13H9O2+ 1 197.0597 -0.93
  200.0463 C12H8O3+ 1 200.0468 -2.64
  225.0545 C14H9O3+ 1 225.0546 -0.35
  226.0621 C14H10O3+ 1 226.0624 -1.57
  228.0419 C13H8O4+ 1 228.0417 0.75
  253.0496 C15H9O4+ 1 253.0495 0.11
  254.0577 C15H10O4+ 1 254.0574 1.38
  281.0444 C16H9O5+ 1 281.0444 -0.11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  141.07 1759 29
  169.0651 2506.9 41
  189.0183 1842.1 30
  197.0595 4937.5 82
  200.0463 1683.1 28
  225.0545 7942.7 132
  226.0621 2451.7 40
  228.0419 4600 76
  253.0496 16619.1 277
  254.0577 2721.2 45
  281.0444 59795.8 999
//