ACCESSION: MSBNK-HBM4EU-HB003304
RECORD_TITLE: Fumagillin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-0900000000-eed999c0a24370a514ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.055 C8H7- 1 103.0553 -3.56
  105.0712 C8H9- 1 105.071 1.77
  111.045 C6H7O2- 1 111.0452 -1.43
  121.0664 C8H9O- 1 121.0659 4.42
  123.0814 C8H11O- 1 123.0815 -0.8
  130.042 C9H6O- 1 130.0424 -3.16
  131.0498 C9H7O- 1 131.0502 -3.21
  147.0447 C9H7O2- 1 147.0452 -3
  149.0603 C9H9O2- 1 149.0608 -3.29
  157.0291 C10H5O2- 1 157.0295 -2.46
  161.0605 C10H9O2- 1 161.0608 -2.11
  199.0032 C11H3O4- 1 199.0037 -2.55
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  103.055 34076.9 189
  105.0712 3749.2 20
  111.045 3957.8 22
  121.0664 4092.7 22
  123.0814 10568.8 58
  130.042 22765.1 126
  131.0498 179490.7 999
  147.0447 3839 21
  149.0603 6131.4 34
  157.0291 5590.5 31
  161.0605 2272.3 12
  199.0032 2790.3 15
//