ACCESSION: MSBNK-Eawag-EA270107
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2701
CH$NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine
CH$NAME: (5S,6S)-5,6-bis(oxidanyl)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14N2O3
CH$EXACT_MASS: 270.1004
CH$SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
CH$LINK: CAS
58955-93-4
CH$LINK: PUBCHEM
CID:114725
CH$LINK: INCHIKEY
PRGQOPPDPVELEG-KBPBESRZSA-N
CH$LINK: CHEMSPIDER
102714
CH$LINK: COMPTOX
DTXSID10891461
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.1079
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-0900000000-91fcce62da1e3e5de229
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0575 C8H7N+ 1 117.0573 1.45
128.0491 C9H6N+ 1 128.0495 -2.54
151.0545 C12H7+ 1 151.0542 1.81
152.062 C12H8+ 1 152.0621 -0.14
153.0699 C12H9+ 1 153.0699 -0.04
154.0651 C11H8N+ 1 154.0651 -0.17
165.07 C13H9+ 1 165.0699 0.63
166.0649 C12H8N+ 1 166.0651 -1.66
167.073 C12H9N+ 1 167.073 0.41
169.0647 C12H9O+ 1 169.0648 -0.54
178.0651 C13H8N+ 1 178.0651 -0.14
179.0731 C13H9N+ 1 179.073 0.72
180.0808 C13H10N+ 1 180.0808 0.25
181.0888 C13H11N+ 1 181.0886 0.88
182.0964 C13H12N+ 1 182.0964 -0.31
191.0731 C14H9N+ 1 191.073 0.68
192.0809 C14H10N+ 1 192.0808 0.49
193.0886 C14H11N+ 1 193.0886 -0.11
208.0766 C14H10NO+ 1 208.0757 4.32
253.105 C11H15N3O4+ 1 253.1057 -2.72
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
117.0575 18325.5 2
128.0491 20769.9 2
151.0545 14423.4 1
152.062 206143.8 25
153.0699 61345.4 7
154.0651 23901.8 2
165.07 166323.6 20
166.0649 14313.2 1
167.073 1128554.1 141
169.0647 10434.6 1
178.0651 69100.5 8
179.0731 313082.8 39
180.0808 7967928.5 999
181.0888 63114 7
182.0964 474960 59
191.0731 29914.7 3
192.0809 34130.6 4
193.0886 130723.7 16
208.0766 13510.6 1
253.105 40903.3 5
//
