ACCESSION: MSBNK-HBM4EU-HB003303
RECORD_TITLE: Fumagillin; 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 93
CH$NAME: Fumagillin
CH$NAME: 10-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C26H34O7
CH$EXACT_MASS: 458.23045
CH$SMILES: CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C
CH$IUPAC: InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)
CH$LINK: CAS
23110-15-8
CH$LINK: PUBCHEM
CID:3430
CH$LINK: INCHIKEY
NGGMYCMLYOUNGM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3312
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.079 min
AC$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 457.2218
MS$FOCUSED_ION: PRECURSOR_M/Z 457.2232
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2232744.341553
MS$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$SPLASH: splash10-001i-0900000000-d7a0bf2a057988288466
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0656 C6H9O- 1 97.0659 -2.64
103.055 C8H7- 1 103.0553 -3.19
105.0709 C8H9- 1 105.071 -0.62
121.0661 C8H9O- 1 121.0659 1.58
123.0814 C8H11O- 1 123.0815 -1.42
130.042 C9H6O- 1 130.0424 -3.05
131.0499 C9H7O- 1 131.0502 -2.86
133.0657 C9H9O- 1 133.0659 -1.67
147.0447 C9H7O2- 1 147.0452 -3.42
149.0601 C9H9O2- 1 149.0608 -4.42
161.0605 C10H9O2- 1 161.0608 -1.82
175.0394 C10H7O3- 1 175.0401 -3.8
199.004 C11H3O4- 1 199.0037 1.36
219.138 C14H19O2- 1 219.1391 -4.98
457.2231 C26H33O7- 1 457.2232 -0.13
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
97.0656 5227.9 33
103.055 31318.9 197
105.0709 4130.7 26
121.0661 4319.1 27
123.0814 13618.7 86
130.042 13806.8 87
131.0499 158174.1 999
133.0657 3772 23
147.0447 4736 29
149.0601 8651 54
161.0605 3377.6 21
175.0394 21902.8 138
199.004 4104.4 25
219.138 3456.9 21
457.2231 3882.3 24
//
