MassBank Record: AC000501



 Penitrem A; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000501
RECORD_TITLE: Penitrem A; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Penitrem A CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C37H44ClNO6 CH$EXACT_MASS: 633.28572 CH$SMILES: CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@]8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O CH$IUPAC: InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1 CH$LINK: INCHIKEY JDUWHZOLEDOQSR-JKPSMKLGSA-N CH$LINK: CAS 12627-35-9 CH$LINK: PUBCHEM CID:6610243 CH$LINK: CHEMSPIDER 10202291 CH$LINK: KNAPSACK C00023567 CH$LINK: COMPTOX DTXSID00320093
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$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: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 4.21 AC$CHROMATOGRAPHY: NAPS_RTI 1533 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 558.2385 MS$FOCUSED_ION: PRECURSOR_M/Z 634.2925 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0a5c-0028390000-0e707cffefcc01224240 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 83.0495 C2H10N1Cl1+ -1.61 85.0651 C2H12N1Cl1+ -2.19 93.07 C7H9+ 1.2 121.0644 C8H9O1+ -3.29 135.0801 C9H11O1+ -2.59 147.0799 C10H11O1+ -3.74 161.0954 C11H13O1+ -4.36 173.0954 C12H13O1+ -4.06 175.111 C12H15O1+ -4.31 242.0357 C17H6O2+ -2.19 244.0514 C17H8O2+ -1.97 254.0719 C19H10O1+ -2.85 282.0661 C14H15O4Cl1+ 2.72 284.0458 C19H8O3+ -3.49 294.0665 C21H10O2+ -3.52 295.0752 C21H11O2+ -0.54 296.0825 C21H12O2+ -2.32 304.0876 C23H12O1+ -2.22 306.1028 C17H19O3Cl1+ 3.5 308.0831 C22H12O2+ -0.28 309.0902 C22H13O2+ -2.63 310.0967 C16H19O4Cl1+ 0.2 312.1128 C16H21O4Cl1+ 1.63 318.1035 C24H14O1+ -1.35 320.1184 C18H21O3Cl1+ 3.19 332.1185 C25H16O1+ -3.25 334.1586 C25H20N1+ -1.33 335.1654 C19H26N1O2Cl1+ 2.18 336.1118 C18H21O4Cl1+ -1.46 344.1184 C20H21O3Cl1+ 2.96 346.1346 C26H18O1+ -1.83 348.1121 C19H21O4Cl1+ -0.55 355.1102 C21H20O3Cl1+ 1.82 356.1171 C21H21O3Cl1+ -0.79 358.0964 C20H19O4Cl1+ -0.66 358.1351 C27H18O1+ -0.37 360.1125 C20H21O4Cl1+ 0.58 364.1445 C20H25O4Cl1+ 2.49 368.1183 C22H21O3Cl1+ 2.5 370.1346 C28H18O1+ -1.71 382.1363 C26H21N1Cl1+ 1.52 394.1357 C27H21N1Cl1+ -0.05 397.1191 C23H22O4Cl1+ -2.56 398.1273 C23H23O4Cl1+ -1.61 400.1479 C26H23N1O1Cl1+ 4.04 409.1604 C28H24N1Cl1+ 2.94 410.1706 C24H26O6+ -4.36 412.1429 C24H25O4Cl1+ -1.68 416.1354 C30H21Cl1+ 6.61 427.1738 C21H30N1O6Cl1+ -4.25 428.1826 C21H31N1O6Cl1+ -1.96 438.1607 C32H22O2+ -1.7 440.1848 C28H26N1O4+ -1.91 444.1324 C24H25O6Cl1+ -2.28 452.1758 C27H29O4Cl1+ 1.99 456.1701 C26H29O5Cl1+ 0.64 470.1863 C27H31O5Cl1+ 1.79 510.1713 C34H24N1O4+ 2.57 522.2173 C31H35O5Cl1+ 1.03 528.1908 C35H28O5+ -4.42 529.1993 C35H29O5+ -3.13 530.2073 C35H30O5+ -2.8 540.228 C31H37O6Cl1+ 1.25 546.2024 C35H30O6+ -2.37 547.2101 C35H31O6+ -2.59 548.2161 C35H32O6+ -5.92 558.2385 C37H34O5+ -2.84 580.2571 C34H41O6Cl1+ -2.64 598.2695 C37H41N1O4Cl1+ -3.98 616.281 C37H43N1O5Cl1+ -2.34 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 83.0496 297547.3125 66 85.0653 212666.484375 47 93.0699 193964.71875 43 121.0648 156871.96875 34 135.0804 175879.140625 38 147.0804 145358.6875 32 161.0961 226692.390625 50 173.0961 190508.28125 42 175.1118 148874.453125 32 242.0362 445531.34375 100 244.0519 222738.640625 49 254.0726 341805.65625 76 282.0653 174665.765625 38 284.0468 476233.5625 107 294.0675 221469.515625 49 295.0754 207239.203125 46 296.0832 1088299.5 246 304.0883 191270.453125 42 306.1017 478895.5625 107 308.0832 239303.671875 53 309.091 269749.125 60 310.0966 189753.859375 42 312.1123 209983.21875 46 318.1039 231332.09375 51 320.1174 241244.859375 53 332.1196 2512987.5 570 334.159 286443.34375 64 335.1647 639073.75 144 336.1123 155605.15625 34 344.1174 360362.46875 80 346.1352 221336.5625 49 348.1123 147714.90625 32 355.1096 165711.4375 36 356.1174 174804.984375 38 358.0966 162912.21875 36 358.1352 184974.65625 41 360.1123 161426.46875 35 364.1436 497211.3125 112 368.1174 742669.8125 167 370.1352 1179681.375 267 382.1357 147759.953125 32 394.1357 147919.53125 32 397.1201 183727.96875 40 398.1279 217623.96875 48 400.1463 155464.625 34 409.1592 217107.3125 48 410.1724 395875.59375 89 412.1436 471321.34375 106 416.1327 204384.234375 45 427.1756 147626.546875 32 428.1834 423232.0625 95 438.1614 302668.1875 67 440.1856 302300.15625 67 444.1334 176224.640625 39 452.1749 251717.03125 56 456.1698 435064.03125 97 470.1855 210904.3125 46 510.17 158700.65625 35 522.2168 324690.5 72 528.1931 517346.625 116 529.201 315355.0625 70 530.2088 492720.0 111 540.2273 2774650.0 629 546.2037 415030.25 93 547.2115 397631.53125 89 548.2193 331821.40625 74 558.2401 4397593.5 999 580.2586 144177.890625 31 598.2719 615654.1875 138 616.2824 203212.5625 45 //

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