ACCESSION: MSBNK-HBM4EU-HB003910
RECORD_TITLE: Aspergillin PZ; LC-ESI-ITFT; MS2; CE: 20%; 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 130

CH$NAME: Aspergillin PZ
CH$NAME: 16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₅NO₄
CH$EXACT_MASS: 401.2566
CH$SMILES: CC1C2C(NC(=O)C23C(C=C1C)C4C(CC3=O)C5C(CCC4(O5)C)O)CC(C)C
CH$IUPAC: InChI=1S/C24H35NO4/c1-11(2)8-16-19-13(4)12(3)9-15-20-14(10-18(27)24(15,19)22(28)25-16)21-17(26)6-7-23(20,5)29-21/h9,11,13-17,19-21,26H,6-8,10H2,1-5H3,(H,25,28)
CH$LINK: PUBCHEM CID:76417939
CH$LINK: INCHIKEY AQZDMONQDXTWHN-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 21.677 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$FOCUSED_ION: BASE_PEAK 402.2649
MS$FOCUSED_ION: PRECURSOR_M/Z 402.2639
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7960247.711426
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$SPLASH: splash10-0ue9-0006900000-526ffd23587f4b272a25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.1225 C2H17O2+ 1 73.1223 2.98
  138.0913 C8H12NO+ 1 138.0913 -0.36
  161.1319 C12H17+ 1 161.1325 -3.6
  270.186 C18H24NO+ 1 270.1852 2.72
  271.1686 C18H23O2+ 1 271.1693 -2.27
  300.1967 C19H26NO2+ 1 300.1958 2.9
  324.2314 C22H30NO+ 1 324.2322 -2.34
  366.2431 C24H32NO2+ 1 366.2428 1.03
  384.2537 C24H34NO3+ 1 384.2533 0.97
  402.2644 C24H36NO4+ 1 402.2639 1.21
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  73.1225 2724 5
  138.0913 2006.8 3
  161.1319 3619.2 7
  270.186 4844.4 9
  271.1686 5299.7 10
  300.1967 15682.8 30
  324.2314 3725.2 7
  366.2431 23596.3 46
  384.2537 321195.6 629
  402.2644 509996.5 999
//