ACCESSION: MSBNK-AAFC-AC000554
RECORD_TITLE: Roquefortine A; LC-ESI-ITFT; MS2; CE: 55; 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
COMMENT: CONFIDENCE isolated standard

CH$NAME: Roquefortine A
CH$NAME: Isofumigaclavine A
CH$NAME: [(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-10-yl] acetate
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₈H₂₂N₂O₂
CH$EXACT_MASS: 298.16813
CH$SMILES: C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
CH$IUPAC: InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17+,18+/m0/s1
CH$LINK: INCHIKEY GJSSYQDXZLZOLR-QMHBMSAFSA-N
CH$LINK: CAS 58800-19-4
CH$LINK: PUBCHEM CID:101286186
CH$LINK: KNAPSACK C00011247

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 55(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$CHROMATOGRAPHY: RETENTION_TIME 2.46
AC$CHROMATOGRAPHY: NAPS_RTI 576
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 239.1552
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1749
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$SPLASH: splash10-05mw-0930000000-e7918854db8240e891bf
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  96.0816 C6H10N1+ 8.49
  108.0815 C7H10N1+ 6.62
  114.0918 C6H12N1O1+ 3.98
  129.0706 C10H9+ 5.52
  130.0659 C9H8N1+ 5.9
  144.0814 C10H10N1+ 4.28
  154.0656 C11H8N1+ 3.04
  155.0734 C11H9N1+ 2.85
  156.0817 C11H10N1+ 5.87
  156.1026 C8H14N1O2+ 4.43
  167.0736 C12H9N1+ 3.84
  168.0814 C12H10N1+ 3.66
  169.0892 C12H11N1+ 3.49
  170.0968 C12H12N1+ 2.14
  179.0863 C14H11+ 4.24
  180.0811 C13H10N1+ 1.75
  181.089 C13H11N1+ 2.15
  181.1024 C14H13+ 6.67
  182.0827 C12H10N2+ -6.34
  182.098 C13H12N1+ 8.59
  183.0921 C12H11N2+ 2.29
  183.1056 C13H13N1+ 7.31
  184.0993 C12H12N2+ -1.12
  192.0812 C14H10N1+ 2.17
  193.0894 C14H11N1+ 4.09
  194.097 C14H12N1+ 2.91
  196.1133 C14H14N1+ 6.18
  197.108 C13H13N2+ 3.39
  198.1286 C14H16N1+ 4.34
  207.1052 C15H13N1+ 4.53
  208.1129 C15H14N1+ 3.9
  209.1083 C14H13N2+ 4.63
  223.1234 C15H15N2+ 1.86
  224.1317 C15H16N2+ 3.97
  237.1396 C16H17N2+ 4.07
  238.1468 C16H18N2+ 1.42
  239.1552 C16H19N2+ 3.81
  299.176 C18H23N2O2+ 1.97
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  72.0818 370070.03125 54
  84.0817 429433.9375 63
  96.0808 416294.375 61
  108.0808 546164.9375 81
  114.0913 285831.875 41
  129.0699 361720.59375 53
  130.0651 645235.8125 95
  144.0808 4302042.5 645
  154.0651 1967463.0 294
  155.073 671188.9375 99
  156.0808 1028891.625 153
  156.1019 737110.9375 109
  167.073 2622620.5 393
  168.0808 5889300.5 883
  169.0886 570304.0 84
  170.0964 723168.25 107
  179.0855 409848.15625 60
  180.0808 564358.5625 83
  181.0886 1234939.375 184
  181.1012 337703.875 49
  182.0839 649556.6875 96
  182.0964 1587044.875 237
  183.0917 2500656.5 374
  183.1043 471949.03125 69
  184.0995 530777.0625 78
  192.0808 1128137.375 168
  193.0886 2602864.75 390
  194.0964 620588.125 92
  196.1121 3540948.0 531
  197.1073 5933057.0 890
  198.1277 1965164.875 294
  207.1043 324692.625 47
  208.1121 5774357.5 866
  209.1073 457314.6875 67
  210.1307 599356.0 89
  223.123 1094203.375 163
  224.1308 1358594.0 203
  237.1386 282641.6875 41
  238.1465 374339.4375 55
  239.1543 6654782.0 999
  299.1754 747304.4375 111
//