ACCESSION: MSBNK-NaToxAq-NA003663
RECORD_TITLE: Sterigmatocystin; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-001i-0690000000-ce63948718488de08ae9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0545 C9H7+ 1 115.0542 2.23
  117.0334 C8H5O+ 1 117.0335 -0.58
  141.0702 C11H9+ 1 141.0699 2
  145.0287 C9H5O2+ 1 145.0284 2.04
  169.0651 C12H9O+ 1 169.0648 2.07
  179.0495 C13H7O+ 1 179.0491 2.09
  189.0192 C10H5O4+ 1 189.0182 4.99
  197.0598 C13H9O2+ 1 197.0597 0.54
  200.0468 C12H8O3+ 1 200.0468 0.03
  225.0548 C14H9O3+ 1 225.0546 0.93
  253.0498 C15H9O4+ 1 253.0495 0.96
  254.0581 C15H10O4+ 1 254.0574 3.06
  281.0448 C16H9O5+ 1 281.0444 1.41
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0545 1954.3 97
  117.0334 1463.3 73
  141.0702 5563.7 278
  145.0287 1629 81
  169.0651 3980.4 199
  179.0495 1894.5 94
  189.0192 2337.8 117
  197.0598 8967.2 449
  200.0468 1558.5 78
  225.0548 7059.8 353
  253.0498 9930.1 497
  254.0581 995.8 49
  281.0448 19934.5 999
//