ACCESSION: MSBNK-HBM4EU-HB003740
RECORD_TITLE: Verrucofortine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 21.507 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: splash10-0ue9-0809000000-153a447adce91d9906c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0699 C5H9+ 1 69.0699 -0.2
86.0962 C5H12N+ 1 86.0964 -2.41
96.1828 CH24N2O2+ 1 96.1832 -3.98
118.0652 C8H8N+ 1 118.0651 0.48
130.0652 C9H8N+ 1 130.0651 0.48
132.0808 C9H10N+ 1 132.0808 -0.17
141.1018 C7H13N2O+ 1 141.1022 -3.16
144.0809 C10H10N+ 1 144.0808 0.92
169.0978 C8H13N2O2+ 1 169.0972 4.03
170.0599 C11H8NO+ 1 170.06 -0.91
171.113 C8H15N2O2+ 1 171.1128 0.96
172.0762 C11H10NO+ 1 172.0757 3.1
174.0911 C11H12NO+ 1 174.0913 -1.31
182.0608 C12H8NO+ 1 182.06 4
198.1278 C14H16N+ 1 198.1277 0.43
255.1485 C16H19N2O+ 1 255.1492 -2.53
256.1091 C16H16O3+ 2 256.1094 -1.15
272.1761 C16H22N3O+ 2 272.1757 1.39
298.1553 C17H20N3O2+ 2 298.155 0.97
300.1706 C17H22N3O2+ 2 300.1707 -0.13
312.1706 C18H22N3O2+ 2 312.1707 -0.12
342.1818 C19H24N3O3+ 1 342.1812 1.6
354.1803 C20H24N3O3+ 1 354.1812 -2.69
410.2448 C24H32N3O3+ 1 410.2438 2.27
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
69.0699 71586.8 28
86.0962 8766.4 3
96.1828 6958.5 2
118.0652 9245.9 3
130.0652 2289674.5 899
132.0808 147599 58
141.1018 30504.6 11
144.0809 48235.1 18
169.0978 12345.1 4
170.0599 46593.7 18
171.113 12364.4 4
172.0762 19379.1 7
174.0911 24353.2 9
182.0608 8232.9 3
198.1278 303961.2 119
255.1485 9049.9 3
256.1091 17276.2 6
272.1761 21098.6 8
298.1553 5714.3 2
300.1706 2541561.5 999
312.1706 217317 85
342.1818 197264.8 77
354.1803 16593.7 6
410.2448 14812.5 5
//
