ACCESSION: MSBNK-HBM4EU-HB001926
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Tetracycline
CH$NAME: 2-[amino(hydroxy)methylidene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H24N2O8
CH$EXACT_MASS: 444.1533
CH$SMILES: [H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O
CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
CH$LINK: CAS
60-54-8
CH$LINK: INCHIKEY
OFVLGDICTFRJMM-WESIUVDSSA-N
CH$LINK: CHEMSPIDER
10257122
CH$LINK: COMPTOX
DTXSID7023645
AC$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 75% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.884 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 300.1475
MS$FOCUSED_ION: PRECURSOR_M/Z 445.1605
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-0f92-3190000000-c983daa88f890fcec45e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -2.37
70.065 C4H8N+ 1 70.0651 -1.16
86.0601 C4H8NO+ 1 86.06 0.48
98.0601 C5H8NO+ 1 98.06 0.83
126.0549 C6H8NO2+ 1 126.055 -0.52
131.0489 C9H7O+ 1 131.0491 -1.69
152.0618 C12H8+ 1 152.0621 -1.93
154.0502 C7H8NO3+ 1 154.0499 2.15
167.0855 C13H11+ 1 167.0855 -0.01
185.0964 C13H13O+ 1 185.0961 1.46
187.0757 C12H11O2+ 1 187.0754 1.67
195.0806 C14H11O+ 1 195.0804 0.73
196.0524 C13H8O2+ 1 196.0519 2.8
197.0597 C13H9O2+ 1 197.0597 -0.23
198.0673 C13H10O2+ 1 198.0675 -1.14
207.0813 C15H11O+ 2 207.0804 4.15
211.0755 C14H11O2+ 1 211.0754 0.59
213.0912 C14H13O2+ 1 213.091 0.95
221.0596 C15H9O2+ 1 221.0597 -0.26
223.0755 C15H11O2+ 1 223.0754 0.5
224.0471 C14H8O3+ 1 224.0468 1.22
226.0626 C14H10O3+ 1 226.0624 0.61
235.0754 C16H11O2+ 1 235.0754 0.06
236.0469 C15H8O3+ 1 236.0468 0.49
238.063 C15H10O3+ 1 238.0624 2.49
239.0706 C15H11O3+ 1 239.0703 1.34
241.0861 C15H13O3+ 1 241.0859 0.85
242.0574 C14H10O4+ 1 242.0574 0.2
247.075 C17H11O2+ 1 247.0754 -1.25
250.0627 C16H10O3+ 1 250.0624 1.09
251.0707 C16H11O3+ 1 251.0703 1.52
252.0419 C15H8O4+ 1 252.0417 0.89
254.0576 C15H10O4+ 1 254.0574 1.09
263.0706 C17H11O3+ 1 263.0703 1.09
267.0655 C16H11O4+ 1 267.0652 1.26
269.081 C16H13O4+ 1 269.0808 0.59
276.042 C17H8O4+ 1 276.0417 1.05
278.0575 C17H10O4+ 1 278.0574 0.52
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
58.065 2913.2 37
70.065 5867.2 75
86.0601 6748.6 86
98.0601 77955.5 999
126.0549 4413.3 56
131.0489 1560.7 20
152.0618 1100.5 14
154.0502 4774.6 61
167.0855 1665 21
185.0964 1150.9 14
187.0757 2978.1 38
195.0806 11994.4 153
196.0524 2871.2 36
197.0597 2240.9 28
198.0673 3473.9 44
207.0813 2853.9 36
211.0755 5737.6 73
213.0912 6443.8 82
221.0596 1149.2 14
223.0755 15118.9 193
224.0471 6192.7 79
226.0626 52607 674
235.0754 6194.3 79
236.0469 3670.8 47
238.063 4403.1 56
239.0706 7077.5 90
241.0861 27412 351
242.0574 13487.7 172
247.075 2234.7 28
250.0627 2047.4 26
251.0707 8273.8 106
252.0419 33292.5 426
254.0576 19046 244
263.0706 5174.6 66
267.0655 17046.9 218
269.081 15192.4 194
276.042 2398 30
278.0575 9987.6 127
//
