ACCESSION: MSBNK-NaToxAq-NA001075
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 11

CH$NAME: Citrinin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₄O₅
CH$EXACT_MASS: 250.0841
CH$SMILES: C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C
CH$IUPAC: InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1
CH$LINK: INCHIKEY CQIUKKVOEOPUDV-IYSWYEEDSA-N
CH$LINK: COMPTOX DTXSID8020333

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.923 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 251.0912
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-001i-0090000000-6b48d014f363348b5866
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0856 C7H11+ 1 95.0855 0.55
  119.0853 C9H11+ 1 119.0855 -2.06
  121.101 C9H13+ 1 121.1012 -1.6
  137.096 C9H13O+ 1 137.0961 -0.76
  147.0803 C10H11O+ 1 147.0804 -0.94
  159.081 C11H11O+ 1 159.0804 3.49
  163.0754 C10H11O2+ 1 163.0754 0.06
  165.0906 C10H13O2+ 1 165.091 -2.43
  177.0909 C11H13O2+ 1 177.091 -0.34
  187.0755 C12H11O2+ 1 187.0754 0.54
  191.0703 C11H11O3+ 1 191.0703 0.19
  205.0859 C12H13O3+ 1 205.0859 -0.18
  209.0815 C11H13O4+ 1 209.0808 3.12
  215.0701 C13H11O3+ 1 215.0703 -0.6
  233.0807 C13H13O4+ 1 233.0808 -0.41
  251.0913 C13H15O5+ 1 251.0914 -0.49
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  95.0856 5948.1 3
  119.0853 18877.2 9
  121.101 3889.7 1
  137.096 16430.1 8
  147.0803 37798.4 19
  159.081 4129.3 2
  163.0754 6383.3 3
  165.0906 2974.7 1
  177.0909 4238.4 2
  187.0755 5041.6 2
  191.0703 75285.8 38
  205.0859 83855.1 43
  209.0815 10333.6 5
  215.0701 33534.9 17
  233.0807 1946286.2 999
  251.0913 156099.8 80
//