ACCESSION: MSBNK-NaToxAq-NA001631
RECORD_TITLE: Digitoxigenin; LC-ESI-ITFT; MS2; CE: 85%; 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 23

CH$NAME: Digitoxigenin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₃₄O₄
CH$EXACT_MASS: 374.2457
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
CH$IUPAC: InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
CH$LINK: INCHIKEY XZTUSOXSLKTKJQ-CESUGQOBSA-N
CH$LINK: PUBCHEM CID:4369270
CH$LINK: COMPTOX DTXSID80162276

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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 11.040 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 416.3515
MS$FOCUSED_ION: PRECURSOR_M/Z 375.253
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$SPLASH: splash10-0536-6900000000-e36ab8adc51bccbaa79b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.07 C6H9+ 1 81.0699 1.37
  91.0542 C7H7+ 1 91.0542 -0.19
  93.0699 C7H9+ 1 93.0699 0.13
  105.0702 C8H9+ 1 105.0699 3.02
  107.0854 C8H11+ 1 107.0855 -1.08
  119.0852 C9H11+ 1 119.0855 -2.55
  131.0856 C10H11+ 1 131.0855 0.69
  133.1015 C10H13+ 1 133.1012 2.75
  145.1013 C11H13+ 1 145.1012 0.89
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  81.07 2154.6 777
  91.0542 2767.2 999
  93.0699 2210.1 797
  105.0702 2693.9 972
  107.0854 1337.7 482
  119.0852 1342.2 484
  131.0856 1535 554
  133.1015 1088.9 393
  145.1013 1392.9 502
//