ACCESSION: MSBNK-HBM4EU-HB003741
RECORD_TITLE: Verrucofortine; LC-ESI-ITFT; MS2; CE: 50%; 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 81
CH$NAME: Verrucofortine
CH$NAME: 6-Acetyl-10b-(1,1-dimethyl-2-propenyl)-3-isobutyl-6,10b,11,11a-tetrahydro-2H-pyrazino[2`,1`:5,1]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione
CH$NAME: 16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31N3O3
CH$EXACT_MASS: 409.2365
CH$SMILES: CC(C)CC1C(=O)N2C(CC3(C2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C(=O)N1
CH$IUPAC: InChI=1S/C24H31N3O3/c1-7-23(5,6)24-13-19-20(29)25-17(12-14(2)3)21(30)27(19)22(24)26(15(4)28)18-11-9-8-10-16(18)24/h7-11,14,17,19,22H,1,12-13H2,2-6H3,(H,25,29)
CH$LINK: CAS
113706-21-1
CH$LINK: PUBCHEM
CID:494936
CH$LINK: INCHIKEY
BMRZKNPRSPWNNW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
433229
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 21.507 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$FOCUSED_ION: BASE_PEAK 410.2453
MS$FOCUSED_ION: PRECURSOR_M/Z 410.2438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39959793.96484
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: splash10-001i-0901000000-90f8bc474e59ca5c3407
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0699 C5H9+ 1 69.0699 0.8
86.0966 C5H12N+ 1 86.0964 1.67
118.0651 C8H8N+ 1 118.0651 -0.49
130.0653 C9H8N+ 1 130.0651 1.3
132.0809 C9H10N+ 1 132.0808 0.76
141.1025 C7H13N2O+ 1 141.1022 2.14
144.0811 C10H10N+ 1 144.0808 2.19
159.0918 C10H11N2+ 1 159.0917 1.05
169.0974 C8H13N2O2+ 1 169.0972 1.69
170.0604 C11H8NO+ 1 170.06 1.87
171.0923 C11H11N2+ 1 171.0917 3.88
171.1127 C8H15N2O2+ 1 171.1128 -0.73
172.0762 C11H10NO+ 1 172.0757 2.83
174.0915 C11H12NO+ 1 174.0913 1.06
182.0594 C12H8NO+ 1 182.06 -3.29
187.0873 C11H11N2O+ 1 187.0866 4.01
198.128 C14H16N+ 1 198.1277 1.28
200.1425 C14H18N+ 1 200.1434 -4.5
255.149 C16H19N2O+ 1 255.1492 -0.61
272.1756 C16H22N3O+ 1 272.1757 -0.62
300.1708 C17H22N3O2+ 2 300.1707 0.58
312.1705 C18H22N3O2+ 2 312.1707 -0.51
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
69.0699 89662 25
86.0966 16420.6 4
118.0651 11303.4 3
130.0653 3447906.8 999
132.0809 111201.7 32
141.1025 40769.4 11
144.0811 79050.3 22
159.0918 32080.3 9
169.0974 19183.5 5
170.0604 102844.7 29
171.0923 17654.2 5
171.1127 17661.3 5
172.0762 28143.8 8
174.0915 29006.6 8
182.0594 12885.8 3
187.0873 13529.8 3
198.128 263827 76
200.1425 10064.1 2
255.149 8584.2 2
272.1756 21281.3 6
300.1708 525877.7 152
312.1705 94308.1 27
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