ACCESSION: MSBNK-HBM4EU-HB003302
RECORD_TITLE: Fumagillin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 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$SPLASH: splash10-001i-0900100000-c66308ac8a446de69edf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0655 C6H9O- 1 97.0659 -3.59
  103.055 C8H7- 1 103.0553 -3.05
  111.0447 C6H7O2- 1 111.0452 -4.39
  123.0811 C8H11O- 1 123.0815 -3.72
  130.0424 C9H6O- 1 130.0424 -0.47
  131.0498 C9H7O- 1 131.0502 -3.55
  133.0655 C9H9O- 1 133.0659 -3.05
  149.0602 C9H9O2- 1 149.0608 -4.31
  157.0289 C10H5O2- 1 157.0295 -3.53
  175.0392 C10H7O3- 1 175.0401 -4.85
  199.0038 C11H3O4- 1 199.0037 0.67
  219.1383 C14H19O2- 1 219.1391 -3.24
  239.1072 C16H15O2- 1 239.1078 -2.15
  457.2218 C26H33O7- 1 457.2232 -3.06
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  97.0655 2793.7 27
  103.055 21944.4 213
  111.0447 2547.1 24
  123.0811 15156.1 147
  130.0424 8798 85
  131.0498 102668 999
  133.0655 3261.6 31
  149.0602 11328.4 110
  157.0289 8078.2 78
  175.0392 28081.9 273
  199.0038 3084.6 30
  219.1383 9248.7 89
  239.1072 2183.6 21
  457.2218 31738.3 308
//