ACCESSION: MSBNK-NaToxAq-NA001206
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-001i-0690000000-8c71cd6487ea8f35a70a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0126 C4H3O2+ 1 83.0128 -1.86
  91.0543 C7H7+ 1 91.0542 0.27
  93.0698 C7H9+ 1 93.0699 -0.53
  95.0856 C7H11+ 1 95.0855 0.42
  105.0698 C8H9+ 1 105.0699 -0.55
  107.0491 C7H7O+ 1 107.0491 -0.31
  107.0854 C8H11+ 1 107.0855 -0.74
  109.1011 C8H13+ 1 109.1012 -0.45
  119.0855 C9H11+ 1 119.0855 -0.31
  121.0647 C8H9O+ 1 121.0648 -0.55
  121.1013 C9H13+ 1 121.1012 0.83
  123.0804 C8H11O+ 1 123.0804 -0.53
  131.0855 C10H11+ 1 131.0855 -0.34
  135.0804 C9H11O+ 1 135.0804 0.04
  137.096 C9H13O+ 1 137.0961 -0.38
  145.0647 C10H9O+ 1 145.0648 -0.68
  147.0804 C10H11O+ 1 147.0804 -0.11
  149.0599 C9H9O2+ 1 149.0597 1.3
  149.096 C10H13O+ 1 149.0961 -0.39
  159.0804 C11H11O+ 1 159.0804 0
  162.0677 C10H10O2+ 1 162.0675 1.08
  163.0391 C9H7O3+ 1 163.039 1.05
  163.0754 C10H11O2+ 1 163.0754 0.06
  165.0912 C10H13O2+ 1 165.091 1.09
  169.0647 C12H9O+ 1 169.0648 -0.45
  177.0183 C9H5O4+ 1 177.0182 0.47
  177.055 C10H9O3+ 1 177.0546 2.15
  177.0911 C11H13O2+ 1 177.091 0.37
  187.0754 C12H11O2+ 1 187.0754 0.02
  189.0552 C11H9O3+ 1 189.0546 2.81
  190.0626 C11H10O3+ 1 190.0624 0.7
  191.0703 C11H11O3+ 1 191.0703 0.06
  203.0338 C11H7O4+ 1 203.0339 -0.59
  203.0707 C12H11O3+ 1 203.0703 2.14
  204.0416 C11H8O4+ 1 204.0417 -0.37
  205.0859 C12H13O3+ 1 205.0859 -0.05
  209.0807 C11H13O4+ 1 209.0808 -0.47
  215.0703 C13H11O3+ 1 215.0703 -0.06
  218.0574 C12H10O4+ 1 218.0574 0.03
  231.0653 C13H11O4+ 1 231.0652 0.6
  233.0807 C13H13O4+ 1 233.0808 -0.39
  251.0913 C13H15O5+ 1 251.0914 -0.3
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  83.0126 4922.5 6
  91.0543 41041.8 52
  93.0698 15445 19
  95.0856 42647.5 54
  105.0698 17297.5 22
  107.0491 22907.4 29
  107.0854 26990.4 34
  109.1011 12161.6 15
  119.0855 127476.5 162
  121.0647 10617.4 13
  121.1013 8424.3 10
  123.0804 30261.2 38
  131.0855 54549.9 69
  135.0804 32860.5 41
  137.096 70033.6 89
  145.0647 9635.7 12
  147.0804 136721.7 174
  149.0599 10876.9 13
  149.096 17846.9 22
  159.0804 46222.5 58
  162.0677 25032.6 31
  163.0391 9202.2 11
  163.0754 34077.5 43
  165.0912 9374.7 11
  169.0647 25217.7 32
  177.0183 23957.6 30
  177.055 4129.3 5
  177.0911 20888.6 26
  187.0754 40708.6 51
  189.0552 8832.3 11
  190.0626 24254.9 30
  191.0703 190325.2 242
  203.0338 45625.4 58
  203.0707 8522.8 10
  204.0416 26472.9 33
  205.0859 311217.1 396
  209.0807 25741 32
  215.0703 102111.3 130
  218.0574 49788.2 63
  231.0653 6369.1 8
  233.0807 783377.4 999
  251.0913 26053.4 33
//