ACCESSION: MSBNK-HBM4EU-HB003912
RECORD_TITLE: Aspergillin PZ; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0gir-0659100000-d204e637cf11452fe116
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0857 C7H11+ 1 95.0855 2.23
  96.0448 C5H6NO+ 1 96.0444 4.03
  99.044 C5H7O2+ 1 99.0441 -0.95
  119.0857 C9H11+ 1 119.0855 1.77
  133.1008 C10H13+ 1 133.1012 -2.79
  138.0913 C8H12NO+ 1 138.0913 -0.47
  140.1067 C8H14NO+ 1 140.107 -1.82
  145.1013 C11H13+ 1 145.1012 0.7
  157.1011 C12H13+ 1 157.1012 -0.27
  159.1161 C12H15+ 1 159.1168 -4.74
  161.1326 C12H17+ 1 161.1325 1.04
  166.0863 C9H12NO2+ 1 166.0863 0.02
  166.122 C10H16NO+ 1 166.1226 -3.98
  169.102 C13H13+ 1 169.1012 4.61
  171.1166 C13H15+ 1 171.1168 -1.59
  173.0958 C12H13O+ 1 173.0961 -1.6
  175.1482 C13H19+ 1 175.1481 0.29
  179.1429 C12H19O+ 1 179.143 -0.57
  180.1012 C10H14NO2+ 1 180.1019 -3.97
  182.1175 C10H16NO2+ 1 182.1176 -0.13
  183.117 C14H15+ 1 183.1168 1.02
  185.0965 C13H13O+ 1 185.0961 2.09
  185.1326 C14H17+ 1 185.1325 0.89
  195.1177 C15H15+ 1 195.1168 4.45
  199.1484 C15H19+ 1 199.1481 1.5
  206.1168 C12H16NO2+ 1 206.1176 -3.86
  209.1321 C16H17+ 1 209.1325 -1.84
  213.1279 C15H17O+ 1 213.1274 2.54
  219.1746 C15H23O+ 1 219.1743 1.39
  220.1701 C14H22NO+ 1 220.1696 2.09
  225.1631 C17H21+ 1 225.1638 -2.87
  227.1425 C16H19O+ 1 227.143 -2.4
  230.1551 C15H20NO+ 1 230.1539 4.96
  244.1704 C16H22NO+ 1 244.1696 3.42
  245.154 C16H21O2+ 1 245.1536 1.76
  253.1588 C18H21O+ 1 253.1587 0.6
  268.1695 C18H22NO+ 1 268.1696 -0.47
  270.1852 C18H24NO+ 1 270.1852 0.01
  271.1693 C18H23O2+ 1 271.1693 -0.02
  272.2011 C18H26NO+ 1 272.2009 0.59
  284.2008 C19H26NO+ 1 284.2009 -0.26
  286.216 C19H28NO+ 1 286.2165 -1.73
  300.1957 C19H26NO2+ 1 300.1958 -0.35
  308.2021 C21H26NO+ 1 308.2009 3.86
  324.2324 C22H30NO+ 1 324.2322 0.67
  338.2475 C23H32NO+ 1 338.2478 -1
  342.2427 C22H32NO2+ 1 342.2428 -0.05
  348.2328 C24H30NO+ 1 348.2322 1.8
  356.2585 C23H34NO2+ 1 356.2584 0.13
  359.2592 C23H35O3+ 1 359.2581 3.18
  366.2432 C24H32NO2+ 1 366.2428 1.11
  384.2535 C24H34NO3+ 1 384.2533 0.49
  402.2643 C24H36NO4+ 1 402.2639 1.14
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  95.0857 1940.2 33
  96.0448 3316.3 56
  99.044 3273 55
  119.0857 5853.1 99
  133.1008 2596.6 44
  138.0913 21625.6 368
  140.1067 3260.2 55
  145.1013 6430.8 109
  157.1011 5309.8 90
  159.1161 2766.6 47
  161.1326 13213.5 224
  166.0863 42179.2 718
  166.122 2854.1 48
  169.102 2699.9 45
  171.1166 2952.5 50
  173.0958 5039.9 85
  175.1482 2195.4 37
  179.1429 4247 72
  180.1012 3239.1 55
  182.1175 8980.6 152
  183.117 2051.7 34
  185.0965 3788.8 64
  185.1326 9623.3 163
  195.1177 2737.9 46
  199.1484 4022.7 68
  206.1168 6301.4 107
  209.1321 2848.4 48
  213.1279 14872.8 253
  219.1746 2840.3 48
  220.1701 15927.7 271
  225.1631 5741.4 97
  227.1425 6662.2 113
  230.1551 2458.6 41
  244.1704 2181.8 37
  245.154 9134.5 155
  253.1588 17445.7 297
  268.1695 2934.6 49
  270.1852 18422.1 313
  271.1693 10862.1 184
  272.2011 2738.1 46
  284.2008 10491.8 178
  286.216 2991.1 50
  300.1957 32184.2 547
  308.2021 4475.4 76
  324.2324 23647.3 402
  338.2475 16066.2 273
  342.2427 10597.9 180
  348.2328 13686.8 233
  356.2585 5572.6 94
  359.2592 3323.2 56
  366.2432 40846.6 695
  384.2535 58674.2 999
  402.2643 26976.8 459
//