ACCESSION: MSBNK-HBM4EU-HB003911
RECORD_TITLE: Aspergillin PZ; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 21.677 min
AC$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$SPLASH: splash10-0f89-0029300000-1c27be2d6f1843facfe0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
138.0913 C8H12NO+ 1 138.0913 -0.58
161.1329 C12H17+ 1 161.1325 2.75
166.0861 C9H12NO2+ 1 166.0863 -1.08
179.1432 C12H19O+ 1 179.143 0.7
182.1173 C10H16NO2+ 1 182.1176 -1.13
185.1329 C14H17+ 1 185.1325 2.04
195.1166 C15H15+ 1 195.1168 -1.18
206.1176 C12H16NO2+ 1 206.1176 0.06
213.1276 C15H17O+ 1 213.1274 1.04
219.1743 C15H23O+ 1 219.1743 -0.14
220.1697 C14H22NO+ 1 220.1696 0.64
225.1647 C17H21+ 1 225.1638 3.9
227.1429 C16H19O+ 1 227.143 -0.45
245.1542 C16H21O2+ 1 245.1536 2.38
253.1587 C18H21O+ 1 253.1587 0.06
270.1855 C18H24NO+ 1 270.1852 0.8
271.1694 C18H23O2+ 1 271.1693 0.66
272.2021 C18H26NO+ 1 272.2009 4.4
282.1825 C16H26O4+ 1 282.1826 -0.09
284.2012 C19H26NO+ 1 284.2009 0.92
286.2161 C19H28NO+ 1 286.2165 -1.51
300.1958 C19H26NO2+ 1 300.1958 -0.15
324.232 C22H30NO+ 1 324.2322 -0.46
338.2488 C23H32NO+ 1 338.2478 2.78
341.2475 C23H33O2+ 1 341.2475 0.07
342.2412 C22H32NO2+ 1 342.2428 -4.51
348.232 C24H30NO+ 1 348.2322 -0.65
356.2574 C23H34NO2+ 1 356.2584 -2.95
359.2567 C23H35O3+ 1 359.2581 -3.87
366.243 C24H32NO2+ 1 366.2428 0.61
384.2534 C24H34NO3+ 1 384.2533 0.17
402.2642 C24H36NO4+ 1 402.2639 0.68
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
138.0913 9597.6 34
161.1329 9086.1 32
166.0861 14350.9 51
179.1432 7219.8 25
182.1173 4237.7 15
185.1329 3636 12
195.1166 2450.8 8
206.1176 5117.2 18
213.1276 7195.8 25
219.1743 3742.9 13
220.1697 8697.9 31
225.1647 2776.7 9
227.1429 7489.6 26
245.1542 11893.3 42
253.1587 12615.7 45
270.1855 16978.6 60
271.1694 15863.6 56
272.2021 4997.1 17
282.1825 2354.5 8
284.2012 14487.1 51
286.2161 4729.4 16
300.1958 51719.2 184
324.232 13774.6 49
338.2488 11553.6 41
341.2475 6934 24
342.2412 9794.8 35
348.232 16098.1 57
356.2574 3804.3 13
359.2567 5711.1 20
366.243 72296.9 258
384.2534 279536.2 999
402.2642 167666.2 599
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