ACCESSION: MSBNK-HBM4EU-HB003801
RECORD_TITLE: Neoxaline; 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 97

CH$NAME: Neoxaline
CH$NAME: 11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₂₅N₅O₄
CH$EXACT_MASS: 435.1907
CH$SMILES: CC(C)(C=C)C12CC(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C25)OC)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)
CH$LINK: CAS 71812-10-7
CH$LINK: PUBCHEM CID:156068
CH$LINK: INCHIKEY HHLNXXASUKFCCX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 95638403

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 14.057 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$FOCUSED_ION: BASE_PEAK 436.198
MS$FOCUSED_ION: PRECURSOR_M/Z 436.1979
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1058275.34375
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$SPLASH: splash10-03ei-0190000000-12f2db1498c3d62dc69c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  185.1075 C12H13N2+ 1 185.1073 0.75
  200.1316 C13H16N2+ 1 200.1308 4.13
  235.0983 C14H11N4+ 2 235.0978 2.04
  249.0769 C14H9N4O+ 1 249.0771 -0.79
  263.0929 C15H11N4O+ 2 263.0927 0.49
  280.1191 C15H14N5O+ 1 280.1193 -0.82
  291.0881 C18H13NO3+ 2 291.089 -3
  318.076 C17H10N4O3+ 3 318.0747 4.09
  319.0821 C17H11N4O3+ 1 319.0826 -1.61
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  185.1075 12302.8 293
  200.1316 4744.9 113
  235.0983 16130.5 385
  249.0769 4842.7 115
  263.0929 41818.5 999
  280.1191 23561.7 562
  291.0881 4497.2 107
  318.076 3655.9 87
  319.0821 6755.1 161
//