MassBank Record: AC000501

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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)

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: 633.2857199999999693318386562168598175048828125
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$LINK: CAS 12627-35-9
CH$LINK: CHEMSPIDER 10202291
CH$LINK: COMPTOX DTXSID00320093
CH$LINK: INCHIKEY JDUWHZOLEDOQSR-JKPSMKLGSA-N
CH$LINK: KNAPSACK C00023567
CH$LINK: PUBCHEM CID:6610243

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1533
AC$CHROMATOGRAPHY: RETENTION_TIME 4.21
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0a5c-0028390000-0e707cffefcc01224240
PK$ANNOTATION: 83.0495 C2H10N1Cl1+ -1.61
  394.1357 C27H21N1Cl1+ -0.05
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
//