ACCESSION: MSBNK-HBM4EU-HB003914
RECORD_TITLE: Aspergillin PZ; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-0920000000-ee40332c90dc6e854277
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.1223 C2H17O2+ 1 73.1223 0.17
  96.0444 C5H6NO+ 1 96.0444 -0.02
  105.0701 C8H9+ 1 105.0699 2.02
  107.0852 C8H11+ 1 107.0855 -2.95
  119.0854 C9H11+ 1 119.0855 -0.86
  121.1012 C9H13+ 1 121.1012 0.03
  131.0856 C10H11+ 1 131.0855 0.36
  133.0654 C9H9O+ 1 133.0648 4.72
  133.1015 C10H13+ 1 133.1012 2.71
  138.0913 C8H12NO+ 1 138.0913 -0.58
  140.1068 C8H14NO+ 1 140.107 -1.38
  143.0856 C11H11+ 1 143.0855 0.24
  145.1013 C11H13+ 1 145.1012 0.6
  157.1011 C12H13+ 1 157.1012 -0.37
  159.1173 C12H15+ 1 159.1168 2.93
  161.1329 C12H17+ 1 161.1325 2.75
  164.107 C10H14NO+ 1 164.107 0.12
  166.0862 C9H12NO2+ 1 166.0863 -0.26
  169.1013 C13H13+ 1 169.1012 0.82
  171.1171 C13H15+ 1 171.1168 1.35
  173.0953 C12H13O+ 1 173.0961 -4.34
  173.1321 C13H17+ 1 173.1325 -2.18
  175.1489 C13H19+ 1 175.1481 4.21
  183.1168 C14H15+ 1 183.1168 -0.31
  185.133 C14H17+ 1 185.1325 2.78
  195.1163 C15H15+ 1 195.1168 -2.51
  206.1172 C12H16NO2+ 1 206.1176 -1.57
  213.1274 C15H17O+ 1 213.1274 -0.03
  220.1697 C14H22NO+ 1 220.1696 0.64
  227.1424 C16H19O+ 1 227.143 -2.74
  230.1528 C15H20NO+ 1 230.1539 -4.79
  268.169 C18H22NO+ 1 268.1696 -2.06
  270.1853 C18H24NO+ 1 270.1852 0.23
  272.2011 C18H26NO+ 1 272.2009 0.81
  366.2436 C24H32NO2+ 1 366.2428 2.36
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  73.1223 3939.9 67
  96.0444 12292.4 210
  105.0701 5812.1 99
  107.0852 3491.7 59
  119.0854 9371.3 160
  121.1012 6489.1 110
  131.0856 4058.9 69
  133.0654 2705.1 46
  133.1015 3979.7 68
  138.0913 22882 391
  140.1068 4335.7 74
  143.0856 2470.1 42
  145.1013 10066.5 172
  157.1011 8417.2 143
  159.1173 6262 107
  161.1329 4558.7 77
  164.107 5077.7 86
  166.0862 58423 999
  169.1013 4691.4 80
  171.1171 7679 131
  173.0953 4681.3 80
  173.1321 4567.5 78
  175.1489 2502.3 42
  183.1168 3758.9 64
  185.133 8334.2 142
  195.1163 3540.1 60
  206.1172 2971.5 50
  213.1274 14623 250
  220.1697 7893.4 134
  227.1424 2791.9 47
  230.1528 2494.1 42
  268.169 2361.3 40
  270.1853 8696.8 148
  272.2011 2889.9 49
  366.2436 2532.2 43
//