ACCESSION: MSBNK-HBM4EU-HB003301
RECORD_TITLE: Fumagillin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0a4i-0600900000-f311e8e8840066954e05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0551 C8H7- 1 103.0553 -2.31
  105.0708 C8H9- 1 105.071 -1.79
  123.0809 C8H11O- 1 123.0815 -4.96
  131.0499 C9H7O- 1 131.0502 -2.74
  147.0453 C9H7O2- 1 147.0452 1.25
  149.0601 C9H9O2- 1 149.0608 -4.62
  157.0287 C10H5O2- 1 157.0295 -4.99
  239.1066 C16H15O2- 1 239.1078 -4.64
  457.2215 C26H33O7- 1 457.2232 -3.6
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  103.0551 11201.1 97
  105.0708 3706.9 32
  123.0809 8163.6 70
  131.0499 42942.2 372
  147.0453 5152.3 44
  149.0601 5712.4 49
  157.0287 7253.8 62
  239.1066 2326.6 20
  457.2215 115225.2 999
//