ACCESSION: MSBNK-HBM4EU-HB003913
RECORD_TITLE: Aspergillin PZ; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-014r-0932000000-4a7a74282c74f1587981
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0855 C7H11+ 1 95.0855 -0.09
  96.0445 C5H6NO+ 1 96.0444 0.69
  99.0441 C5H7O2+ 1 99.0441 0.05
  105.0699 C8H9+ 1 105.0699 0.2
  107.086 C8H11+ 1 107.0855 4.25
  119.0859 C9H11+ 1 119.0855 3.11
  121.1014 C9H13+ 1 121.1012 2.05
  131.0858 C10H11+ 1 131.0855 1.76
  133.0649 C9H9O+ 1 133.0648 0.94
  133.101 C10H13+ 1 133.1012 -1.07
  138.0913 C8H12NO+ 1 138.0913 -0.25
  140.1068 C8H14NO+ 1 140.107 -1.71
  143.0857 C11H11+ 1 143.0855 0.98
  145.1011 C11H13+ 1 145.1012 -0.35
  157.1007 C12H13+ 1 157.1012 -3.28
  159.1166 C12H15+ 1 159.1168 -1.67
  161.1322 C12H17+ 1 161.1325 -1.7
  164.1076 C10H14NO+ 1 164.107 3.94
  166.0863 C9H12NO2+ 1 166.0863 0.39
  166.1232 C10H16NO+ 1 166.1226 3.27
  169.1013 C13H13+ 1 169.1012 1
  171.1166 C13H15+ 1 171.1168 -1.5
  173.0967 C12H13O+ 1 173.0961 3.42
  173.1329 C13H17+ 1 173.1325 2.58
  175.1481 C13H19+ 1 175.1481 -0.41
  180.1023 C10H14NO2+ 1 180.1019 1.96
  182.1178 C10H16NO2+ 1 182.1176 1.47
  185.0964 C13H13O+ 1 185.0961 1.84
  185.1326 C14H17+ 1 185.1325 0.81
  195.1167 C15H15+ 1 195.1168 -0.64
  199.148 C15H19+ 1 199.1481 -0.41
  206.1176 C12H16NO2+ 1 206.1176 0.21
  209.1322 C16H17+ 1 209.1325 -1.33
  213.1274 C15H17O+ 1 213.1274 -0.03
  220.1694 C14H22NO+ 1 220.1696 -1.03
  227.1435 C16H19O+ 1 227.143 2.03
  244.1706 C16H22NO+ 1 244.1696 4.04
  245.153 C16H21O2+ 1 245.1536 -2.35
  253.1578 C18H21O+ 1 253.1587 -3.67
  268.1688 C18H22NO+ 1 268.1696 -2.97
  270.1858 C18H24NO+ 1 270.1852 1.93
  271.1691 C18H23O2+ 1 271.1693 -0.69
  272.2017 C18H26NO+ 1 272.2009 2.94
  282.1835 C16H26O4+ 1 282.1826 3.37
  300.1953 C19H26NO2+ 1 300.1958 -1.78
  308.2 C21H26NO+ 1 308.2009 -2.87
  324.232 C22H30NO+ 1 324.2322 -0.55
  338.2487 C23H32NO+ 1 338.2478 2.42
  341.2485 C23H33O2+ 1 341.2475 3.02
  342.2417 C22H32NO2+ 1 342.2428 -3.17
  366.2431 C24H32NO2+ 1 366.2428 0.95
  384.2539 C24H34NO3+ 1 384.2533 1.52
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  95.0855 2630.2 37
  96.0445 5823.1 83
  99.0441 5367.3 77
  105.0699 2580.4 37
  107.086 3401.4 49
  119.0859 7996.1 115
  121.1014 8763.2 126
  131.0858 4086.8 58
  133.0649 3020.9 43
  133.101 4078.7 58
  138.0913 32706.6 471
  140.1068 6004.4 86
  143.0857 4715.3 67
  145.1011 11742.7 169
  157.1007 6037.2 87
  159.1166 7424.9 107
  161.1322 11681 168
  164.1076 8209.4 118
  166.0863 69278.4 999
  166.1232 4607.2 66
  169.1013 4842.5 69
  171.1166 3586.3 51
  173.0967 4262.3 61
  173.1329 4378.2 63
  175.1481 2216.7 31
  180.1023 3022.7 43
  182.1178 6922.2 99
  185.0964 4653.2 67
  185.1326 12084.3 174
  195.1167 5248.2 75
  199.148 7184.5 103
  206.1176 4188.4 60
  209.1322 5638.9 81
  213.1274 19574.5 282
  220.1694 13951.3 201
  227.1435 5367.5 77
  244.1706 2674.5 38
  245.153 3193 46
  253.1578 8338.9 120
  268.1688 2364.6 34
  270.1858 14411.4 207
  271.1691 3708.5 53
  272.2017 4513.7 65
  282.1835 4251.2 61
  300.1953 9414 135
  308.2 4856.2 70
  324.232 12257 176
  338.2487 7491.4 108
  341.2485 2026.9 29
  342.2417 4742.3 68
  366.2431 14563.2 210
  384.2539 7591.8 109
//