ACCESSION: MSBNK-NaToxAq-NA001204
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-001i-0290000000-5175fc956bf1ad4343c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0128 C4H3O2+ 1 83.0128 0.99
  91.0543 C7H7+ 1 91.0542 0.61
  93.0699 C7H9+ 1 93.0699 -0.29
  95.0856 C7H11+ 1 95.0855 0.34
  105.07 C8H9+ 1 105.0699 1.41
  107.0492 C7H7O+ 1 107.0491 0.19
  107.0855 C8H11+ 1 107.0855 -0.24
  109.1012 C8H13+ 1 109.1012 0.25
  119.0855 C9H11+ 1 119.0855 0.08
  121.065 C8H9O+ 1 121.0648 1.66
  121.1018 C9H13+ 1 121.1012 4.99
  123.0804 C8H11O+ 1 123.0804 -0.22
  131.0855 C10H11+ 1 131.0855 0.13
  135.0804 C9H11O+ 1 135.0804 -0.41
  137.0961 C9H13O+ 1 137.0961 0.06
  145.0647 C10H9O+ 1 145.0648 -0.68
  147.0805 C10H11O+ 1 147.0804 0.3
  149.0595 C9H9O2+ 1 149.0597 -1.66
  149.096 C10H13O+ 1 149.0961 -0.29
  159.0806 C11H11O+ 1 159.0804 1.05
  162.0673 C10H10O2+ 1 162.0675 -1.56
  163.0393 C9H7O3+ 1 163.039 2.17
  163.0753 C10H11O2+ 1 163.0754 -0.13
  165.0914 C10H13O2+ 1 165.091 2.66
  169.0647 C12H9O+ 1 169.0648 -0.81
  177.0184 C9H5O4+ 1 177.0182 0.82
  177.0549 C10H9O3+ 1 177.0546 1.8
  177.091 C11H13O2+ 1 177.091 0.2
  187.0754 C12H11O2+ 1 187.0754 0.35
  189.0543 C11H9O3+ 1 189.0546 -1.47
  190.0622 C11H10O3+ 1 190.0624 -1.06
  191.0703 C11H11O3+ 1 191.0703 0.38
  203.0341 C11H7O4+ 1 203.0339 1.06
  203.0705 C12H11O3+ 1 203.0703 0.94
  204.042 C11H8O4+ 1 204.0417 1.42
  205.086 C12H13O3+ 1 205.0859 0.18
  209.0808 C11H13O4+ 1 209.0808 -0.11
  215.0703 C13H11O3+ 1 215.0703 0.37
  218.0572 C12H10O4+ 1 218.0574 -0.53
  231.0656 C13H11O4+ 1 231.0652 1.66
  233.0808 C13H13O4+ 1 233.0808 -0.26
  251.0913 C13H15O5+ 1 251.0914 -0.3
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  83.0128 3664.4 2
  91.0543 12805.6 8
  93.0699 4386.6 2
  95.0856 22235.6 14
  105.07 4532.6 3
  107.0492 5817.5 3
  107.0855 8757 5
  109.1012 8192.5 5
  119.0855 50243.9 33
  121.065 4517.9 3
  121.1018 3243.5 2
  123.0804 17725.2 11
  131.0855 20010.5 13
  135.0804 13333.8 8
  137.0961 46881.9 31
  145.0647 5610.9 3
  147.0805 101395 67
  149.0595 4903.5 3
  149.096 11904.5 7
  159.0806 18699.5 12
  162.0673 5160.5 3
  163.0393 3975.5 2
  163.0753 20603.8 13
  165.0914 7088 4
  169.0647 8154.4 5
  177.0184 12035.8 8
  177.0549 3297.2 2
  177.091 14531.7 9
  187.0754 24051.9 15
  189.0543 3830.9 2
  190.0622 4672.4 3
  191.0703 176861.6 117
  203.0341 9875.1 6
  203.0705 3348.5 2
  204.042 10864.6 7
  205.086 217492.9 144
  209.0808 28160 18
  215.0703 84042 55
  218.0572 25814.2 17
  231.0656 4044.1 2
  233.0808 1502145.8 999
  251.0913 81360 54
//