ACCESSION: MSBNK-HBM4EU-HB003932
RECORD_TITLE: Brefeldin A; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 136

CH$NAME: Brefeldin A
CH$NAME: 12,15-Dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one
CH$NAME: 2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₄O₄
CH$EXACT_MASS: 280.1675
CH$SMILES: CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O
CH$IUPAC: InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3
CH$LINK: CAS 20350-15-6
CH$LINK: PUBCHEM CID:2430
CH$LINK: INCHIKEY KQNZDYYTLMIZCT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2336

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.606 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 561.3436
MS$FOCUSED_ION: PRECURSOR_M/Z 281.1747
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7882021.0625
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 3.2.0

PK$SPLASH: splash10-0002-0790000000-e6cc08d0928a97f8e1d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0696 C8H9+ 1 105.0699 -2.7
  133.0647 C9H9O+ 1 133.0648 -0.9
  139.0394 C7H7O3+ 1 139.039 3.4
  199.1478 C15H19+ 1 199.1481 -1.64
  217.1593 C15H21O+ 1 217.1587 2.6
  245.153 C16H21O2+ 1 245.1536 -2.35
  263.1639 C16H23O3+ 1 263.1642 -1.11
  281.1739 C16H25O4+ 1 281.1747 -2.87
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  105.0696 3191.5 418
  133.0647 3600.7 472
  139.0394 2709.4 355
  199.1478 6527.4 856
  217.1593 3557.5 466
  245.153 7611.9 999
  263.1639 6373.8 836
  281.1739 2826.7 370
//