ACCESSION: MSBNK-HBM4EU-HB004060
RECORD_TITLE: Fusaric acid; 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 3700

CH$NAME: Fusaric acid
CH$NAME: 5-butylpyridine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃NO₂
CH$EXACT_MASS: 179.0946
CH$SMILES: CCCCC1=CN=C(C=C1)C(=O)O
CH$IUPAC: InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
CH$LINK: CAS 536-69-6
CH$LINK: CHEBI 5199
CH$LINK: KEGG C10146
CH$LINK: PUBCHEM CID:3442
CH$LINK: INCHIKEY DGMPVYSXXIOGJY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3324
CH$LINK: COMPTOX DTXSID5023085

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 9.473 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$FOCUSED_ION: BASE_PEAK 180.1014
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33003527.52734
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$SPLASH: splash10-0f89-0900000000-e45787a49bf0d198c9da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0492 C6H6N+ 1 92.0495 -3.15
  106.0652 C7H8N+ 1 106.0651 0.33
  107.0855 C8H11+ 1 107.0855 -0.53
  115.0542 C9H7+ 1 115.0542 0.14
  117.0697 C9H9+ 1 117.0699 -1.29
  119.0729 C8H9N+ 1 119.073 -0.49
  132.0808 C9H10N+ 1 132.0808 0.16
  134.0963 C9H12N+ 1 134.0964 -1.19
  152.1068 C9H14NO+ 1 152.107 -1.51
  162.0912 C10H12NO+ 1 162.0913 -1.02
  180.1016 C10H14NO2+ 1 180.1019 -1.85
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  92.0492 20157.9 3
  106.0652 7176.7 1
  107.0855 6124.4 1
  115.0542 7336.4 1
  117.0697 16716.2 2
  119.0729 10557 1
  132.0808 10019.8 1
  134.0963 506857.1 89
  152.1068 4850422 853
  162.0912 473172.5 83
  180.1016 5675913.5 999
//