ACCESSION: MSBNK-HBM4EU-HB003121
RECORD_TITLE: Citromycetin; 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 50
CH$NAME: Citromycetin
CH$NAME: 8,9-dihydroxy-2-methyl-4-oxo-5H-pyrano[3,2-c]chromene-10-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10O7
CH$EXACT_MASS: 290.04265
CH$SMILES: CC1=CC(=O)C2=C(O1)C3=C(C=C(C(=C3C(=O)O)O)O)OC2
CH$IUPAC: InChI=1S/C14H10O7/c1-5-2-7(15)6-4-20-9-3-8(16)12(17)11(14(18)19)10(9)13(6)21-5/h2-3,16-17H,4H2,1H3,(H,18,19)
CH$LINK: CAS
478-60-4
CH$LINK: PUBCHEM
CID:65029
CH$LINK: INCHIKEY
PKEPGKZPVDAVKI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
58541
CH$LINK: COMPTOX
DTXSID60197283
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 8.700 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$FOCUSED_ION: BASE_PEAK 289.0356
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0354
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8472847.195313
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: splash10-0002-0090000000-5229660da1fae5648098
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0348 C8H5O- 1 117.0346 1.99
131.0502 C9H7O- 1 131.0502 -0.06
147.0456 C9H7O2- 1 147.0452 2.81
157.0657 C11H9O- 1 157.0659 -1.25
159.0445 C10H7O2- 1 159.0452 -4.3
173.0607 C11H9O2- 1 173.0608 -0.81
177.0553 C10H9O3- 1 177.0557 -2.47
183.0454 C12H7O2- 1 183.0452 1.37
186.0327 C11H6O3- 1 186.0322 2.39
199.0398 C12H7O3- 1 199.0401 -1.52
201.0558 C12H9O3- 1 201.0557 0.3
203.0354 C11H7O4- 1 203.035 1.99
217.0512 C12H9O4- 1 217.0506 2.84
227.0349 C13H7O4- 1 227.035 -0.31
245.0455 C13H9O5- 1 245.0455 -0.26
289.0352 C14H9O7- 1 289.0354 -0.73
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
117.0348 51569.9 40
131.0502 4153.9 3
147.0456 7589 5
157.0657 4486.9 3
159.0445 9287.7 7
173.0607 16459.7 12
177.0553 3787.9 2
183.0454 5161.3 4
186.0327 3089.2 2
199.0398 5102.9 3
201.0558 188266 146
203.0354 2308.8 1
217.0512 9389.5 7
227.0349 24803.9 19
245.0455 1285034.4 999
289.0352 311483.2 242
//
